Jens Nørskov

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Jens Nørskov is affiliated with the following schools: Technical University of Denmark, Aarhus University, Stanford University, University of Copenhagen

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Jens Nørskov

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According to Wikipedia, Jens Kehlet Nørskov is the Villum Kann Rasmussen professor at the Technical University of Denmark. He is a Danish physicist most notable for his work on theoretical description of surfaces, catalysis, materials, nanostructures, and biomolecules.

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Jens Nørskov's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode (2004) (6672)
Combining theory and experiment in electrocatalysis: Insights into materials design (2017) (5985)
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals (1999) (4873)
Trends in the exchange current for hydrogen evolution (2005) (3271)
Biomimetic hydrogen evolution: MoS2 nanoparticles as catalyst for hydrogen evolution. (2005) (2953)
Computational high-throughput screening of electrocatalytic materials for hydrogen evolution (2006) (2774)
Towards the computational design of solid catalysts. (2009) (2724)
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces (2011) (2561)
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts. (2009) (2427)
Why gold is the noblest of all the metals (1995) (2360)
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels (2010) (2087)
Electrolysis of water on oxide surfaces (2007) (1841)
Electronic factors determining the reactivity of metal surfaces (1995) (1792)
Theoretical surface science and catalysis—calculations and concepts (2000) (1767)
The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts (2012) (1752)
Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies. (2016) (1736)
Changing the activity of electrocatalysts for oxygen reduction by tuning the surface electronic structure. (2006) (1705)
Identification of highly active Fe sites in (Ni,Fe)OOH for electrocatalytic water splitting. (2015) (1633)
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method (2010) (1609)
Effect of Strain on the Reactivity of Metal Surfaces (1998) (1582)
Progress and Perspectives of Electrochemical CO2 Reduction on Copper in Aqueous Electrolyte. (2019) (1519)
Density functional theory in surface chemistry and catalysis (2011) (1290)
Atomic-scale imaging of carbon nanofibre growth (2004) (1253)
A highly active and stable IrOx/SrIrO3 catalyst for the oxygen evolution reaction (2016) (1194)
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis (2004) (1174)
Electrolysis of water on (oxidized) metal surfaces (2005) (1129)
Understanding Catalytic Activity Trends in the Oxygen Reduction Reaction. (2018) (1116)
Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts (2012) (1033)
Modification of the surface electronic and chemical properties of Pt(111) by subsurface 3d transition metals. (2004) (1033)
On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation (2004) (1021)
Universality in Heterogeneous Catalysis (2002) (1014)
Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. (2004) (969)
Steam Reforming and Graphite Formation on Ni Catalysts (2002) (940)
Twin Problems of Interfacial Carbonate Formation in Nonaqueous Li-O2 Batteries. (2012) (935)
Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces. (2007) (926)
Materials for solar fuels and chemicals. (2016) (925)
Theoretical investigation of the activity of cobalt oxides for the electrochemical oxidation of water. (2013) (913)
Surface electronic structure and reactivity of transition and noble metals (1997) (907)
Ammonia Synthesis from First-Principles Calculations (2005) (887)
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis (2015) (870)
Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations (2010) (832)
Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene (2008) (826)
Farming and the Fate of Wild Nature (2009) (822)
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation (2012) (812)
Electronic structure and catalysis on metal surfaces. (2002) (808)
Surface segregation energies in transition-metal alloys (1999) (790)
Ammonia for hydrogen storage: challenges and opportunities (2008) (761)
Oxygen vacancies as active sites for water dissociation on rutile TiO(2)(110). (2001) (755)
High-efficiency oxygen reduction to hydrogen peroxide catalysed by oxidized carbon materials (2018) (751)
The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations. (2015) (732)
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol. (2014) (724)
A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction. (2012) (704)
Catalytic activity of Au nanoparticles (2007) (681)
Hydrogen evolution on nano-particulate transition metal sulfides. (2008) (678)
A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements (2019) (677)
Hydrogen and Synthesis gas by Steam- and CO2 reforming (2002) (629)
Catalytic CO oxidation by a gold nanoparticle: a density functional study. (2002) (613)
Designing an improved transition metal phosphide catalyst for hydrogen evolution using experimental and theoretical trends (2015) (605)
Tuning the MoS₂ edge-site activity for hydrogen evolution via support interactions. (2014) (599)
Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution. (2011) (584)
The CO/Pt(111) puzzle (2000) (566)
Role of Steps in N 2 Activation on Ru(0001) (1999) (554)
The nature of the active site in heterogeneous metal catalysis. (2008) (548)
Making gold less noble (2000) (537)
First principles calculations and experimental insight into methane steam reforming over transition metal catalysts (2008) (529)
Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution (2015) (517)
Understanding Trends in the Electrocatalytic Activity of Metals and Enzymes for CO2 Reduction to CO. (2013) (509)
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode. (2007) (506)
Catalyst design by interpolation in the periodic table: bimetallic ammonia synthesis catalysts. (2001) (502)
Electrochemical Ammonia Synthesis-The Selectivity Challenge (2017) (501)
Electrical conductivity in Li2O2 and its role in determining capacity limitations in non-aqueous Li-O2 batteries. (2011) (484)
The Brønsted-Evans-Polanyi relation and the volcano plot for ammonia synthesis over transition metal catalysts (2001) (483)
The importance of surface morphology in controlling the selectivity of polycrystalline copper for CO2 electroreduction. (2012) (471)
One-dimensional metallic edge states in MoS2. (2001) (464)
Oxidation and Photo-Oxidation of Water on TiO2 Surface (2008) (460)
Theoretical Insights into a CO Dimerization Mechanism in CO2 Electroreduction. (2015) (454)
Ligand effects in heterogeneous catalysis and electrochemistry (2007) (454)
Electrochemical generation of sulfur vacancies in the basal plane of MoS2 for hydrogen evolution (2017) (449)
Understanding Selectivity for the Electrochemical Reduction of Carbon Dioxide to Formic Acid and Carbon Monoxide on Metal Electrodes (2017) (447)
Metal ion cycling of Cu foil for selective C–C coupling in electrochemical CO2 reduction (2018) (440)
Electrochemical Activation of CO2 through Atomic Ordering Transformations of AuCu Nanoparticles. (2017) (432)
Understanding trends in electrochemical carbon dioxide reduction rates (2017) (432)
The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations (2010) (422)
Ligand and ensemble effects in adsorption on alloy surfaces (2001) (401)
Location and coordination of promoter atoms in Co- and Ni-promoted MoS2-based hydrotreating catalysts (2007) (400)
Structure effects on the energetics of the electrochemical reduction of CO2 by copper surfaces (2011) (398)
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces (2012) (393)
Structure Sensitivity of the Methanation Reaction: H2 induced CO dissociation on nickel surfaces (2008) (387)
Direct and continuous strain control of catalysts with tunable battery electrode materials (2016) (385)
Insights into the reactivity of supported Au nanoparticles: combining theory and experiments (2007) (377)
Trends in the catalytic CO oxidation activity of nanoparticles. (2008) (369)
Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT. (2008) (366)
Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery. (2010) (361)
Toward Efficient Hydrogen Production at Surfaces (2006) (359)
The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu‐Based Catalysts (2015) (353)
Oxygen chemisorption on metal surfaces: General trends for Cu, Ni and Ag (1993) (347)
Fundamental Concepts in Heterogeneous Catalysis (2014) (342)
Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts (2004) (339)
Active edge sites in MoSe2 and WSe2 catalysts for the hydrogen evolution reaction: a density functional study. (2014) (333)
CO oxidation on rutile-supported au nanoparticles. (2005) (331)
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals (2015) (330)
Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111). (2006) (328)
DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts (1999) (325)
Highly selective oxygen reduction to hydrogen peroxide on transition metal single atom coordination (2019) (324)
Hydrogen evolution over bimetallic systems: understanding the trends. (2006) (320)
Effective-medium theory of chemical binding: Application to chemisorption (1980) (318)
To address surface reaction network complexity using scaling relations machine learning and DFT calculations (2017) (316)
Phase diagrams for surface alloys (1997) (314)
Universal transition state scaling relations for (de)hydrogenation over transition metals. (2011) (311)
Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts (2006) (306)
Electrostatic adsorbate-adsorbate interactions: The poisoning and promotion of the molecular adsorption reaction (1985) (306)
Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110). (2003) (303)
Hydrodesulfurization reaction pathways on MoS2 nanoclusters revealed by scanning tunneling microscopy (2004) (301)
Anode materials for low-temperature fuel cells : A density functional theory study (2001) (301)
Optimizing Perovskites for the Water-Splitting Reaction (2011) (301)
Trends in electrochemical CO2 reduction activity for open and close-packed metal surfaces. (2014) (298)
Understanding trends in C-H bond activation in heterogeneous catalysis. (2017) (297)
Secondary-ion emission probability in sputtering (1979) (293)
Covalent effects in the effective-medium theory of chemical binding: Hydrogen heats of solution in the3dmetals (1982) (291)
Electric Field Effects in Electrochemical CO2 Reduction (2016) (289)
Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis. (2012) (289)
Modeling the electrified solid-liquid interface (2008) (288)
Insights into CC Coupling in CO2 Electroreduction on Copper Electrodes (2013) (284)
Exploring the limits: A low-pressure, low-temperature Haber–Bosch process (2014) (282)
Towards an ammonia-mediated hydrogen economy? (2006) (281)
The electronic structure effect in heterogeneous catalysis (2005) (278)
Theoretical insights into the hydrogen evolution activity of layered transition metal dichalcogenides (2015) (278)
Transition-Metal Single Atoms in a Graphene Shell as Active Centers for Highly Efficient Artificial Photosynthesis (2017) (278)
Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode (2013) (277)
Dependence of the He-Scattering Potential at Surfaces on the Surface-Electron-Density Profile (1980) (276)
Scaling relationships for adsorption energies on transition metal oxide, sulfide, and nitride surfaces. (2008) (276)
Trends in the chemical properties of early transition metal carbide surfaces: A density functional study (2005) (270)
Assessing the reliability of calculated catalytic ammonia synthesis rates (2014) (269)
Microscopic model for the poisoning and promotion of adsorption rates by electronegative and electropositive atoms (1984) (269)
Sintering of nickel steam-reforming catalysts: effects of temperature and steam and hydrogen pressures (2004) (267)
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper (2019) (264)
Unifying Kinetic and Thermodynamic Analysis of 2 e– and 4 e– Reduction of Oxygen on Metal Surfaces (2014) (261)
Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides (2012) (261)
Recent STM, DFT and HAADF-STEM studies of sulfide-based hydrotreating catalysts: Insight into mechanistic, structural and particle size effects (2008) (260)
Modeling ethanol decomposition on transition metals: a combined application of scaling and Brønsted-Evans-Polanyi relations. (2009) (258)
Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking (2005) (256)
Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid. (2016) (252)
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends (2015) (250)
Atomic and electronic structure of MoS2 nanoparticles (2003) (248)
Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations (2007) (248)
Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide (2017) (246)
Machine-Learning Methods Enable Exhaustive Searches for Active Bimetallic Facets and Reveal Active Site Motifs for CO2 Reduction (2017) (246)
The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study (2007) (244)
Modeling the electro-oxidation of CO and H2/CO on Pt, Ru, PtRu and Pt3Sn (2003) (242)
Kinetic Implications of Dynamical Changes in Catalyst Morphology during Methanol Synthesis over Cu/ZnO Catalysts (1997) (239)
CO methanation over supported bimetallic Ni–Fe catalysts: From computational studies towards catalyst optimization (2007) (238)
A Kinetic Model of Methanol Synthesis (1995) (237)
Electrochemical Barriers Made Simple. (2015) (236)
Unifying the 2e(-) and 4e(-) Reduction of Oxygen on Metal Surfaces. (2012) (236)
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters. (2013) (228)
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions (2011) (227)
Combined electronic structure and evolutionary search approach to materials design. (2002) (226)
A theoretical study of CH4 dissociation on pure and gold‐alloyed Ni(111) surfaces (1996) (224)
High throughput experimental and theoretical predictive screening of materials : A comparative study of search strategies for new fuel cell anode catalysts (2003) (223)
Ammonia synthesis from N2 and H2O using a lithium cycling electrification strategy at atmospheric pressure (2017) (222)
Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory. (2007) (221)
Combinatorial Density Functional Theory-Based Screening of Surface Alloys for the Oxygen Reduction Reaction (2009) (221)
Methane activation on Ni(111) : Effects of poisons and step defects (2005) (220)
Trends in CO Oxidation Rates for Metal Nanoparticles and Close-Packed, Stepped, and Kinked Surfaces (2009) (220)
Effects of d-band shape on the surface reactivity of transition-metal alloys (2014) (219)
New design paradigm for heterogeneous catalysts (2015) (219)
How a gold substrate can increase the reactivity of a Pt overlayer (1999) (218)
Designing Boron Nitride Islands in Carbon Materials for Efficient Electrochemical Synthesis of Hydrogen Peroxide. (2018) (218)
Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction (2014) (217)
On the role of surface modifications of palladium catalysts in the selective hydrogenation of acetylene. (2008) (217)
A kinetic model of the water gas shift reaction (1992) (215)
The adhesion and shape of nanosized Au particles in a Au/TiO2 catalyst (2004) (208)
Theoretical evidence for low kinetic overpotentials in Li-O2 electrochemistry. (2013) (208)
Finite Size Effects in Chemical Bonding: From Small Clusters to Solids (2011) (207)
Methanol synthesis on Cu(100) from a binary gas mixture of CO2 and H2 (1994) (206)
Steady state oxygen reduction and cyclic voltammetry. (2008) (205)
Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt (2011) (204)
Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations (2006) (201)
Hydrogen adsorption on metal surfaces (1984) (201)
Chemical bonding at surfaces and interfaces (2008) (199)
A Microkinetic Analysis of the Water–Gas Shift Reaction under Industrial Conditions (1996) (199)
Electrochemical Carbon Monoxide Reduction on Polycrystalline Copper: Effects of Potential, Pressure, and pH on Selectivity toward Multicarbon and Oxygenated Products (2018) (194)
How Doped MoS2 Breaks Transition-Metal Scaling Relations for CO2 Electrochemical Reduction (2016) (190)
Enhancement of surface self-diffusion of platinum atoms by adsorbed hydrogen (1999) (189)
CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment (2012) (188)
Electronic Structure Effects in Transition Metal Surface Chemistry (2014) (187)
Adsorption and Dissociation ofH2on Mg Surfaces (1981) (184)
Ammonia synthesis at low temperatures (2000) (182)
Ammonia synthesis over a Ru(0001) surface studied by density functional calculations (2003) (180)
Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction (2007) (179)
Why the optimal ammonia synthesis catalyst is not the optimal ammonia decomposition catalyst (2005) (178)
Theoretical Studies of Stability and Reactivity of CHx Species on Ni(111) (2000) (175)
Theoretical Analysis of Transition-Metal Catalysts for Formic Acid Decomposition (2014) (175)
A semi-empirical effective medium theory for metals and alloys (1996) (174)
On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces (2013) (174)
Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals (2010) (173)
Acetaldehyde as an Intermediate in the Electroreduction of Carbon Monoxide to Ethanol on Oxide‐Derived Copper (2015) (172)
Atomic and molecular adsorption on Rh(111) (2002) (172)
Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition‐Metal Substitution (2011) (171)
Probing the transition state region in catalytic CO oxidation on Ru (2015) (171)
One- or Two-Electron Water Oxidation, Hydroxyl Radical, or H2O2 Evolution. (2017) (170)
CO oxidation on gold nanoparticles: Theoretical studies (2005) (170)
Defective Carbon-Based Materials for the Electrochemical Synthesis of Hydrogen Peroxide (2017) (169)
Theoretical analysis of hydrogen chemisorption on Pd(111), Re(0001) and PdML/Re(0001), ReML/Pd(111) pseudomorphic overlayers (1999) (169)
Electronic factors in catalysis: the volcano curve and the effect of promotion in catalytic ammonia synthesis (2001) (167)
Predicting catalysis: understanding ammonia synthesis from first-principles calculations. (2006) (166)
CO-CO coupling on Cu facets: Coverage, strain and field effects (2016) (166)
Potential Dependence of Electrochemical Barriers from ab Initio Calculations. (2016) (165)
Chemistry of one-dimensional metallic edge states in MoS2 nanoclusters (2003) (164)
Real-Time Observation of Surface Bond Breaking with an X-ray Laser (2013) (164)
A negative surface energy for alumina (2004) (164)
Structure and Reactivity of Ni−Au Nanoparticle Catalysts (2001) (163)
A general scheme for the estimation of oxygen binding energies on binary transition metal surface alloys (2005) (162)
A density functional study of the chemical differences between Type I and Type II MoS2-based structures in hydrotreating catalysts. (2005) (161)
The Pt(111)/electrolyte interface under oxygen reduction reaction conditions: an electrochemical impedance spectroscopy study. (2011) (160)
Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory. (2012) (160)
Metal ammine complexes for hydrogen storage (2005) (156)
Tunneling and Polaron Charge Transport through Li2O2 in Li–O2 Batteries (2013) (155)
Corrigendum: Activating and optimizing MoS2 basal planes for hydrogen evolution through the formation of strained sulphur vacancies. (2016) (152)
Bayesian error estimation in density-functional theory. (2005) (151)
Cyclic voltammograms for H on Pt(111) and Pt(100) from first principles. (2007) (151)
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols (2014) (150)
Li-O2 Kinetic Overpotentials: Tafel Plots from Experiment and First-Principles Theory. (2013) (150)
Indirect, reversible high-density hydrogen storage in compact metal ammine salts. (2008) (148)
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C(2+) Oxygenate Production. (2016) (147)
Alkali promotion of N-2 dissociation over Ru(0001) (1998) (144)
The role of reaction pathways and support interactions in the development of high activity hydrotreating catalysts (2005) (143)
CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional (2013) (138)
Theory of hydrogen interaction with metals (1987) (138)
Large-scale, density functional theory-based screening of alloys for hydrogen evolution (2007) (137)
Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites (2016) (137)
Structure Sensitivity of CO Dissociation on Rh Surfaces (2002) (135)
Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110) (2017) (132)
Direct Methane to Methanol: The Selectivity–Conversion Limit and Design Strategies (2018) (131)
Rational design of MoS2 catalysts: tuning the structure and activity via transition metal doping (2015) (130)
Theoretical description of molecule-metal interaction and surface reactions (1979) (128)
Photon and electron emission as indicators of intermediate states in surface reactions (1979) (127)
The Computational Materials Repository (2012) (126)
Sulfur bonding in MoS2 and Co-Mo-S structures (1997) (126)
Nitrogen Adsorption and Dissociation on Fe(111) (1999) (124)
The effect of Co-promotion on MoS2 catalysts for hydrodesulfurization of thiophene: A density functional study (2009) (123)
On the Compensation Effect in Heterogeneous Catalysis (2003) (122)
CatApp: a web application for surface chemistry and heterogeneous catalysis. (2012) (121)
A molecular view of heterogeneous catalysis. (2008) (120)
Methanol-to-hydrocarbons conversion: The alkene methylation pathway (2014) (119)
The stability of the hydroxylated (0001) surface of alpha-Al2O3 (2003) (119)
ZnO As an Active and Selective Catalyst for Electrochemical Water Oxidation to Hydrogen Peroxide (2019) (119)
Molecular orbital description of surface chemiluminescence (1979) (118)
Using scaling relations to understand trends in the catalytic activity of transition metals (2008) (117)
Selective Electrochemical Generation of Hydrogen Peroxide from Water Oxidation. (2015) (116)
Edge termination of MoS2 and CoMoS catalyst particles (2000) (116)
Challenges in Modeling Electrochemical Reaction Energetics with Polarizable Continuum Models (2018) (116)
Understanding the trends in the hydrodesulfurization activity of the transition metal sulfides (1992) (115)
Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite (2016) (115)
Wetting/ non-wetting phenomena during catalysis: Evidence from in situ on-line EXAFS studies of Cu-based catalysts (1994) (114)
Theory of the oxygen-induced restructuring of Cu(110) and Cu(100) surfaces (1990) (113)
Nano-scale effects in electrochemistry (2004) (113)
On the Role of Metal Step-Edges in Graphene Growth (2010) (109)
A New Procedure for Particle Size Determination by EXAFS Based on Molecular Dynamics Simulations (1993) (108)
Strategies toward Selective Electrochemical Ammonia Synthesis (2019) (108)
Opportunities and challenges in the electrocatalysis of CO2 and CO reduction using bifunctional surfaces: A theoretical and experimental study of Au–Cd alloys (2016) (107)
Discovery of technical methanation catalysts based on computational screening (2007) (105)
Theoretical study of the Au/TiO2(110) interface (2002) (105)
Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2 (2015) (105)
Correlation between sticking probability and adsorbate-induced electron structure (1979) (104)
Barriers of Electrochemical CO2 Reduction on Transition Metals (2016) (104)
Quantum Motion of Chemisorbed Hydrogen on Ni Surfaces (1983) (103)
Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H2O2 (2017) (102)
Functional Independent Scaling Relation for ORR/OER Catalysts (2016) (102)
Development of a reactor with carbon catalysts for modular-scale, low-cost electrochemical generation of H2O2 (2017) (102)
An interpretation of the high-pressure kinetics of ammonia synthesis based on a microscopic model (1988) (101)
An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces (2019) (100)
Self-diffusion on copper surfaces (1991) (100)
Insights into the Electrochemical Oxygen Evolution Reaction with ab Initio Calculations and Microkinetic Modeling: Beyond the Limiting Potential Volcano (2019) (99)
Ethylene dissociation on flat and stepped Ni(111): A combined STM and DFT study (2006) (98)
Theoretical studies of stability and reactivity of C2 hydrocarbon species on Pt clusters, Pt(111) and Pt(211) (2000) (97)
Selective and Efficient Gd-Doped BiVO4 Photoanode for Two-Electron Water Oxidation to H2O2 (2019) (97)
DFT Study of Formaldehyde and Methanol Synthesis from CO and H2 on Ni(111) (2004) (96)
Balance of nanostructure and bimetallic interactions in Pt model fuel cell catalysts: in situ XAS and DFT study. (2012) (96)
Chemisorption of Methane on Ni(100) and Ni(111) Surfaces with Preadsorbed Potassium (1999) (96)
Density Functional Calculations of N2Adsorption and Dissociation on a Ru(0001) Surface (1997) (95)
Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces (2011) (93)
Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS(2). (2009) (93)
Synergetic effects in CO adsorption on Cu-Pd(111) alloys (2001) (92)
Bifunctional alloys for the electroreduction of CO2 and CO. (2016) (92)
Elementary Steps of Syngas Reactions on Mo2C(001): Adsorption Thermochemistry and Bond Dissociation (2012) (92)
Electron structure of single and interacting hydrogen impurities in free-electron-like metals (1979) (92)
Chemical activity of the nitrogenase FeMo cofactor with a central nitrogen ligand: density functional study. (2004) (92)
Density Functional Theory in Surface Science and Heterogeneous Catalysis (2006) (90)
Interaction of Hydrogen with Defects in Metals: Interplay between Theory and Experiment (1982) (89)
Modeling a central ligand in the nitrogenase FeMo cofactor. (2003) (89)
A density functional study of inhibition of the HDS hydrogenation pathway by pyridine, benzene, and H2S on MoS2-based catalysts (2006) (89)
Cation-exchanged zeolites for the selective oxidation of methane to methanol (2018) (88)
Trends in hydrogen heats of solution and vacancy trapping energies in transition metals (1986) (87)
The catalyst genome. (2013) (86)
Comparing Electrochemical and Biological Water Splitting (2007) (86)
Ab initio van der waals interactions in simulations of water alter structure from mainly tetrahedral to high-density-like. (2011) (85)
Formation energies of rutile metal dioxides using density functional theory (2009) (85)
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes. (2014) (85)
Size dependence of phase separation in small bimetallic clusters (1995) (85)
Catalysis by Enzymes: The Biological Ammonia Synthesis (2006) (84)
The Difficulty of Proving Electrochemical Ammonia Synthesis (2019) (84)
Anisotropic corner diffusion as origin for dendritic growth on hexagonal substrates (1996) (84)
The role of transition metal interfaces on the electronic transport in lithium–air batteries (2011) (83)
A high-density ammonia storage/delivery system based on Mg(NH3)6Cl2 for SCR-DeNOx in vehicles (2006) (83)
Electronic factors in catalysis (1991) (82)
Electronic origin of the surface reactivity of transition-metal-doped TiO2(110) (2013) (81)
Adsorption of Cu and Pd on α-Al2O3(0001) surfaces with different stoichiometries (2001) (81)
Trends in hydride formation energies for magnesium-3d transition metal alloys (2005) (80)
Geometric and electronic factors determining the differences in reactivity of H2 on Cu(100) and Cu(111) (1996) (80)
Growth of Co on Cu(111), Subsurface growth of trilayer Co islands (1997) (79)
Magnetic edge states in MoS2 characterized using density-functional theory (2009) (79)
Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces (2021) (78)
Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project. (2009) (78)
Changes in the vibrational frequencies of adsorbed molecules due to an applied electric field (1984) (78)
Operando Characterization of an Amorphous Molybdenum Sulfide Nanoparticle Catalyst during the Hydrogen Evolution Reaction (2014) (78)
CO adsorption and dissociation on Pt(111) and Ni(111) surfaces (1997) (77)
A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO2 (2017) (77)
Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid (2015) (77)
Theoretical Investigations into Defected Graphene for Electrochemical Reduction of CO2 (2017) (77)
Step sites in syngas catalysis (2006) (76)
SBH10 : A Benchmark Database of Barrier Heights on Transition Metal Surfaces (2017) (75)
Green Gold Catalysis (2010) (75)
Optimal Catalyst Curves: Connecting Density Functional Theory Calculations with Industrial Reactor Design and Catalyst Selection (2002) (75)
Lithium and oxygen vacancies and their role in Li2O2 charge transport in Li–O2 batteries (2014) (75)
Calculated Binding Properties of Hydrogen on Nickel Surfaces (1982) (75)
Interaction of helium with a metal surface (1983) (75)
Modeling CO2 reduction on Pt(111). (2013) (74)
Modeling the Nitrogenase FeMo Cofactor (2000) (74)
Experimental and computational studies on structural transitions in the LiBH4–LiI pseudobinary system (2009) (73)
Nitrogen adsorption on Fe(111), (100), and (110) surfaces (1999) (72)
Adsorption-induced restructuring of gold nanochains (2002) (72)
Multidimensional effects on dissociation of N2 on Ru(0001). (2006) (72)
Kinetics of the Anode Processes in PEM Fuel Cells – The Promoting Effect of Ru in PtRu Anodes (2001) (71)
Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111) (2012) (71)
Interaction of hydrogen with defects in metals (1985) (69)
Fuel Cell Science: Theory, Fundamentals, and Biocatalysis (2010) (69)
CO oxidation on PdO surfaces. (2010) (68)
Electrochemical CO2 reduction on Au surfaces: mechanistic aspects regarding the formation of major and minor products. (2017) (68)
Ammonia synthesis and decomposition on a Ru-based catalyst modeled by first-principles (2009) (67)
Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt3Sn(111) (2001) (67)
Repulsive interaction of the helium atom with a metal surface (1984) (67)
Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111) (2012) (67)
BEP relations for N2 dissociation over stepped transition metal and alloy surfaces. (2008) (65)
Mechanistic insights into nitrogen fixation by nitrogenase enzymes. (2015) (65)
Automated Discovery and Construction of Surface Phase Diagrams Using Machine Learning. (2016) (65)
Understanding the Effect of Steps, Strain, Poisons, and Alloying: Methane Activation on Ni Surfaces (2005) (65)
The Ligand Effect: CO Desorption from Pt/Ru Catalysts (2005) (64)
Computational Design of Active Site Structures with Improved Transition-State Scaling for Ammonia Synthesis (2018) (64)
Monte Carlo simulations of adsorption-induced segregation (2002) (64)
Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study (2013) (63)
Theory of Adsorption and Surface Reactions (1997) (63)
Finite-Size Effects in O and CO Adsorption for the Late Transition Metals (2012) (63)
Resolving Hysteresis in Perovskite Solar Cells with Rapid Flame‐Processed Cobalt‐Doped TiO2 (2018) (63)
In silico search for novel methane steam reforming catalysts (2013) (63)
Mechanistic insights into heterogeneous methane activation. (2017) (62)
SCATTERING AND CONDUCTANCE QUANTIZATION IN THREE-DIMENSIONAL METAL NANOCONTACTS (1997) (62)
Dynamics of molecule-surface interactions (1987) (62)
First principles analysis of hydrogen chemisorption on Pd–Re alloyed overlayers and alloyed surfaces (2000) (62)
Tuning the electronic structure of Ag-Pd alloys to enhance performance for alkaline oxygen reduction (2021) (61)
Nanoscale limitations in metal oxide electrocatalysts for oxygen evolution. (2014) (61)
Rate Control and Reaction Engineering (2009) (61)
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption. (2014) (61)
Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study (2013) (60)
Generation of nanopores during desorption of NH3 from Mg(NH3)6Cl2. (2006) (60)
A multifaceted approach to hydrogen storage. (2011) (60)
Al-Air Batteries: Fundamental Thermodynamic Limitations from First-Principles Theory. (2015) (58)
High-performance oxygen reduction and evolution carbon catalysis: From mechanistic studies to device integration (2017) (58)
Size-specific chemistry on bimetallic surfaces: a combined experimental and theoretical study. (2007) (58)
Enzymatic versus inorganic oxygen reduction catalysts: comparison of the energy levels in a free-energy scheme. (2010) (57)
Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys (2017) (57)
Analyzing the Case for Bifunctional Catalysis. (2016) (56)
Sustainable Ammonia Synthesis – Exploring the scientific challenges associated with discovering alternative, sustainable processes for ammonia production (2016) (56)
Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22 (2012) (56)
Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces (2018) (56)
Chemisorption of H, O, and S on Ni(110) : general trends (1992) (55)
Electric Field Effects in Oxygen Reduction Kinetics: Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes (2020) (55)
Precious Metal-Free Nickel Nitride Catalyst for the Oxygen Reduction Reaction. (2019) (55)
A Highly Active Molybdenum Phosphide Catalyst for Methanol Synthesis from CO and CO2. (2018) (55)
A theoretical study of the effect of a non-aqueous proton donor on electrochemical ammonia synthesis. (2018) (54)
Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces (2010) (54)
Water Dissociative Adsorption on NiO(111): Energetics and Structure of the Hydroxylated Surface (2016) (54)
Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers. (2009) (53)
Theoretical aspects of surface reactions (1987) (53)
Rh-MnO Interface Sites Formed by Atomic Layer Deposition Promote Syngas Conversion to Higher Oxygenates (2017) (53)
Surface Tension Effects on the Reactivity of Metal Nanoparticles. (2015) (53)
Self-Consistent Calculation of Molecular Chemisorption on Metals (1979) (53)
Mechanistic Insights into the Synthesis of Higher Alcohols from Syngas on CuCo Alloys (2018) (53)
Asymmetric pair distribution functions in catalysts (2000) (52)
Analysis of Acid-Stable and Active Oxides for the Oxygen Evolution Reaction (2020) (52)
Predicting Chemical Reaction Barriers with a Machine Learning Model (2019) (52)
N2 dissociation on Fe(110) and Fe/Ru(0001): What is the role of steps? (2001) (52)
Guest–host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes (2013) (51)
Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001) (2014) (51)
Adsorption-induced step formation. (2001) (50)
The coupling between adsorption dynamics and the surface structure: H2 on Si(100) (1994) (50)
Trends in adsorption of electrocatalytic water splitting intermediates on cubic ABO3 oxides. (2018) (50)
ADSORBATE REORGANIZATION AT STEPS : NO ON PD(211) (1997) (49)
Role of Subsurface Oxygen on Cu Surfaces for CO2 Electrochemical Reduction (2018) (49)
NITROGEN ADSORPTION AND HYDROGENATION ON A MOFE6S9 COMPLEX (1999) (49)
Island shapes in homoepitaxial growth of Pt(111) (1996) (48)
“Erratum to Electronic factors determining the reactivity of metal surfaces” [Surface Science 343 (1995) 211] (1996) (48)
Acid-Stable Oxides for Oxygen Electrocatalysis (2020) (48)
The Theory of Ionization Probability in Sputtering (1983) (48)
New Science Opportunities Enabled by LCLS-II X-ray Lasers (2015) (47)
Two-Dimensional Materials as Catalysts for Energy Conversion (2016) (47)
Ammonia dynamics in magnesium ammine from DFT and neutron scattering (2010) (47)
Molecular N2 chemisorption—specific adsorption on step defect sites on Pt surfaces (1999) (47)
Active Learning Accelerated Discovery of Stable Iridium Oxide Polymorphs for the Oxygen Evolution Reaction (2020) (47)
Climbing the Activity Volcano: Core–Shell Ru@Pt Electrocatalysts for Oxygen Reduction (2014) (47)
Enhancement of lithium-mediated ammonia synthesis by addition of oxygen (2021) (47)
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction. (2015) (47)
Theoretical Investigations of the Electrochemical Reduction of CO on Single Metal Atoms Embedded in Graphene (2017) (46)
Molecular aspects of the H2 activation on MoS2 based catalysts — the role of dynamic surface arrangements (2000) (46)
Chapter 4 – Heterogeneous Catalysis (2008) (46)
Acidic Oxygen Evolution Reaction Activity–Stability Relationships in Ru-Based Pyrochlores (2020) (46)
Relations between Surface Oxygen Vacancies and Activity of Methanol Formation from CO2 Hydrogenation over In2O3 Surfaces (2021) (45)
CO Desorption Rate Dependence on CO Partial Pressure over Platinum Fuel Cell Catalysts (2004) (45)
Electronic structure of H and He in metal vacancies (1977) (45)
Trends in oxygen reduction and methanol activation on transition metal chalcogenides (2011) (45)
Self Blocking of CO Dissociation on a Stepped Ruthenium Surface (2010) (45)
Calculated energies and geometries for hydrogen impurities in Al and Mg (1979) (45)
Solvent–Adsorbate Interactions and Adsorbate-Specific Solvent Structure in Carbon Dioxide Reduction on a Stepped Cu Surface (2019) (45)
Hydrogen evolution on Au(111) covered with submonolayers of Pd (2011) (45)
Theoretical evaluation of the surface electrochemistry of perovskites with promising photon absorption properties for solar water splitting. (2015) (45)
Insights into carbon nanotube nucleation: Cap formation governed by catalyst interfacial step flow (2014) (44)
Theoretical Approaches to Describing the Oxygen Reduction Reaction Activity of Single-Atom Catalysts (2018) (44)
Electronic shell structure and chemisorption on gold nanoparticles (2011) (44)
Selective ultrafast probing of transient hot chemisorbed and precursor states of CO on Ru(0001). (2013) (44)
First principles investigation of zinc-anode dissolution in zinc-air batteries. (2013) (43)
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer (2018) (43)
A Combined Theory‐Experiment Analysis of the Surface Species in Lithium‐Mediated NH 3 Electrosynthesis (2020) (43)
Theoretical Limits to the Anode Potential in Aqueous Mg–Air Batteries (2015) (43)
The energetics and dynamics of H2 dissociation on Al(110) (1994) (43)
The reaction rate for dissociative adsorption of N2 on stepped Ru(0001): six-dimensional quantum calculations. (2005) (43)
Electrical conductivity in Li 2 O 2 and its role in determining capacity limitations in non-aqueous LiO 2 batteries (2012) (42)
Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde (2012) (42)
Stable Two-Dimensional Materials for Oxygen Reduction and Oxygen Evolution Reactions (2019) (42)
Reactive and nonreactive scattering of N2 from Ru(0001): a six-dimensional adiabatic study. (2006) (41)
Pareto-optimal alloys (2003) (41)
Systematic Investigation of Iridium-Based Bimetallic Thin Film Catalysts for the Oxygen Evolution Reaction in Acidic Media. (2019) (41)
Descriptor‐Based Analysis Applied to HCN Synthesis from NH3 and CH4 (2011) (40)
Nature of Lone-Pair-Surface Bonds and Their Scaling Relations. (2018) (40)
The effect of strain for N2 dissociation on Fe surfaces (2001) (39)
Catalysis in real time using X-ray lasers (2017) (39)
Ultrathin Cobalt Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for the Oxygen Reduction Reaction (2018) (39)
Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction (2014) (39)
Nitride or Oxynitride? Elucidating the Composition–Activity Relationships in Molybdenum Nitride Electrocatalysts for the Oxygen Reduction Reaction (2020) (38)
Indirect hydrogen storage in metal ammines (2008) (38)
Rapid flame doping of Co to WS2 for efficient hydrogen evolution (2018) (38)
Electro-Oxidation of Methane on Platinum under Ambient Conditions (2019) (37)
Increasing stability, efficiency, and fundamental understanding of lithium-mediated electrochemical nitrogen reduction (2020) (36)
Understanding the Influence of [EMIM]Cl on the Suppression of the Hydrogen Evolution Reaction on Transition Metal Electrodes. (2017) (36)
Chemisorption and vibration of hydrogen on Cu(111) (1993) (36)
Melting a Copper Cluster: Critical-Droplet Theory (1992) (36)
The mobility of Pt atoms and small Pt clusters on Pt(111) and its implications for the early stages of epitaxial growth (1994) (35)
Predicting aqueous stability of solid with computed Pourbaix diagram using SCAN functional (2020) (35)
Picture of adsorption and desorption of hydrogen emerging from self-consistent model calculations (1979) (35)
First principles micro-kinetic model of catalytic non-oxidative dehydrogenation of ethane over close-packed metallic facets (2018) (35)
Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces (2009) (35)
On the role of the surface oxygen species during A-H (A = C, N, O) bond activation: a density functional theory study. (2015) (35)
Search Directions for Direct H2O2 Synthesis Catalysts Starting from Au12 Nanoclusters (2012) (35)
Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism (2008) (34)
First-principles investigations of the Ni3Sn alloy at steam reforming conditions (2009) (34)
Many-atom interactions in metals (1993) (34)
Advances in deep desulfurization (1999) (34)
Monitoring oxygen production on mass-selected iridium–tantalum oxide electrocatalysts (2021) (33)
Theoretical Study of EMIM+ Adsorption on Silver Electrode Surfaces (2015) (33)
Variation of Adatom Valence-Level Positions With the Distance to a Metal Surface (1980) (33)
Response to “Comment on ‘Trends in the Exchange Current for Hydrogen Evolution’ [ J. Electrochem. Soc. , 152 , J23 (2005) ]” (2006) (33)
Theoretical Insights into Methane C–H Bond Activation on Alkaline Metal Oxides (2017) (33)
Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility (2011) (33)
Scaling Relations for Adsorption Energies on Doped Molybdenum Phosphide Surfaces (2017) (32)
Rare-gas-metal pair potential: He-vacancy interaction (1982) (32)
Descriptor-based analysis applied to HCN synthesis from NH3 and CH4. (2011) (32)
Electrostatic interactions and their role in coadsorption phenomena (1987) (31)
Trends in catalytic NO decomposition over transition metal surfaces (2007) (31)
Spectroscopic link between adsorption site occupation and local surface chemical reactivity. (2004) (31)
Trends in Hydrodesulfurization Catalysis Based on Realistic Surface Models (2014) (31)
Surface energetics of alkaline-earth metal oxides: Trends in stability and adsorption of small molecules (2014) (31)
The surface science based ammonia kinetics revisited (1994) (30)
Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces (2020) (30)
Insights into ammonia synthesis from first-principles (2006) (30)
Theory of adsorption and adsorbate-induced reconstruction (1994) (29)
Mechanisms of self-diffusion on Pt(110) (1999) (29)
Scaling Relations on Basal Plane Vacancies of Transition Metal Dichalcogenides for CO2 Reduction (2019) (29)
Determination of metal particle sizes from EXAFS (1994) (29)
Hydrogen adsorption on bimetallic PdAu(111) surface alloys: minimum adsorption ensemble, ligand and ensemble effects, and ensemble confinement. (2014) (29)
Improved Oxygen Reduction Reaction Activity of Nanostructured CoS2 through Electrochemical Tuning (2019) (28)
Facile Electron Transfer to CO2 during Adsorption at the Metal|Solution Interface (2019) (27)
Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes (2018) (26)
Calculated Diabatic Atom-Surface Potential-Energy Curves (1986) (26)
Oxygen adsorption on Pt(110)-(1×2): new high-coverage structures (1999) (25)
Theoretical Investigation of Methane Oxidation on Pd(111) and Other Metallic Surfaces (2018) (25)
Origins of the Instability of Nonprecious Hydrogen Evolution Reaction Catalysts at Open-Circuit Potential (2021) (25)
Crystal-Structure Contribution to the Solid Solubility in Transition Metal Alloys (1998) (25)
A theoretical explanation of the effect of oxygen poisoning on industrial Haber-Bosch catalysts (2019) (25)
Electrochemistry on the computer: Understanding how to tailor the metal overlayers for the oxygen reduction reaction (A perspective on the article, ''Improved oxygen reduction reactivity of platinum monolayers on transition metal surfaces", by A.U. Nilekar and M. Mavrikakis) (2008) (25)
Catalysis: Bond control in surface reactions (2009) (24)
Efficient Pourbaix diagrams of many-element compounds. (2019) (23)
Direct NO decomposition over stepped transition-metal surfaces (2007) (23)
Vibrational properties of aluminum, nickel and copper surfaces (1991) (23)
Comment on ‘the application of surface kinetic data to the industrial synthesis of ammonia’ by M. Bowker, I. Parker and K.C. Waugh (1988) (23)
The onset of disorder in Al(110) surfaces below the melting point (1989) (23)
Formation energies of group I and II metal oxides using random phase approximation (2013) (23)
Ammonia synthesis from first principles. (2005) (23)
Role of Co2C in ZnO‐promoted Co Catalysts for Alcohol Synthesis from Syngas (2018) (23)
Cover Picture: Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces (ChemCatChem 7/2011) (2011) (23)
Interaction of deuterium with lattice defects in nickel (1984) (22)
Structure of the FeFe-cofactor of the iron-only nitrogenase and possible mechanism for dinitrogen reduction (2004) (22)
A theoretical study of carbon chemisorption on nickel surfaces (1986) (22)
Electroreduction of Methanediol on Copper (2013) (22)
Circumventing Scaling Relations in Oxygen Electrochemistry Using Metal-Organic Frameworks. (2020) (21)
Surface chemistry: Catalysis frozen in time (2001) (21)
Importance of Dynamics in real catalyst systems (1997) (21)
Elastic Effects behind Cooperative Bonding in β-Sheets (2004) (21)
A Comparison of N2 and CO Adsorption on Ru(001) (1997) (21)
Interaction of hydrogen isotopes with metals: Deuterium trapped at lattice defects in palladium (1990) (20)
Photoelectrocatalysis and electrocatalysis on silicon electrodes decorated with cubane-like clusters (2012) (20)
Electrosynthesis of ammonia with high selectivity and high rates via engineering of the solid-electrolyte interphase (2022) (20)
2D Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction. (2020) (20)
The surface science of enzymes (2002) (20)
Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations. (2015) (19)
Chemical Bond Activation Observed with an X-ray Laser. (2016) (19)
Evidence of Scrambling over Ruthenium‐based Catalysts in Supercritical‐water Gasification (2012) (18)
Activation free energy and entropy for the normal and exchange selfdiffusion processes on Cu(100) (1993) (18)
An effective-medium theory approach to ordering in Cu-Au alloys (1992) (18)
Scaling Relations in Homogeneous Catalysis: Analyzing the Buchwald–Hartwig Amination Reaction (2020) (18)
Acid anion electrolyte effects on platinum for oxygen and hydrogen electrocatalysis (2022) (17)
Exploring Scaling Relations for Chemisorption Energies on Transition‐Metal‐Exchanged Zeolites ZSM‐22 and ZSM‐5 (2016) (17)
Calculated formation and reaction energies of 3d transition metal oxides using a hierachy of exchange-correlation functionals (2013) (17)
First‐Principles Calculations of Fischer–Tropsch Processes Catalyzed by Nitrogenase Enzymes (2012) (17)
Scaling Relationships for Binding Energies of Transition Metal Complexes (2016) (17)
β-Sheet Preferences from First Principles (2003) (16)
Scaling Relationships and Volcano Plots in Homogeneous Catalysis. (2020) (16)
Corrigendum to “The hydrogenation and direct desulfurization reaction pathway in thiophene hydrodesulfurization over MoS2 catalysts at realistic conditions: A density functional study” [J. Catal. 248 (2007) 188] (2008) (16)
Priority Communication On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation (2004) (16)
The Effect of Anharmonicity on the EXAFS Coordination Number in Small Metallic Particles (1993) (16)
Ammonia Synthesis: State of the Bellwether Reaction (2001) (16)
Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction. (2018) (15)
The surface phonons of Cu(111) (1990) (15)
Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening (2016) (15)
Polarization and charge transfer during the dissociation of H2 on Al(110) (1993) (15)
Electrostatic interactions between coadsorbed Xe and CO (1990) (14)
Innentitelbild: Trends in the Catalytic CO Oxidation Activity of Nanoparticles (Angew. Chem. 26/2008) (2008) (14)
Impurity interactions and pseudo-molecule formation in metals (1978) (14)
Tuning Methane Activation Chemistry on Alkaline Earth Metal Oxides by Doping (2018) (14)
Atomistic Insight into Cation Effects on Binding Energies in Cu-Catalyzed Carbon Dioxide Reduction (2020) (14)
Synthetic Diamond Films : Preparation , Electrochemistry , Characterization and Applications (2013) (14)
Comment on “Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications” (2013) (14)
Electronic-Structure-Based Design of Ordered Alloys (2006) (14)
Optimized and transferable densities from first-principles local density calculations (1991) (14)
New insights on CO and CO2 hydrogenation for methanol synthesis: The key role of adsorbate-adsorbate interactions on Cu and the highly active MgO-Cu interface (2021) (14)
Cover Picture: Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure (Angew. Chem. Int. Ed. 18/2006) (2006) (13)
How to Power a Nanomotor (2000) (13)
Modeling the potassium promotion of CO bonding to Ni(100) (1993) (13)
Effect of Manganese on the Selective Catalytic Hydrogenation of COx in the Presence of Light Hydrocarbons Over Ni/Al2O3: An Experimental and Computational Study (2020) (13)
Sustainable Ammonia Synthesis (2016) (13)
Catalysis from first principles (1999) (13)
First-Row Transition Metal Antimonates for the Oxygen Reduction Reaction. (2021) (13)
The Challenge of CO Hydrogenation to Methanol: Fundamental Limitations Imposed by Linear Scaling Relations (2020) (12)
A spin promotion effect in catalytic ammonia synthesis (2022) (12)
Insights into Hydrogen Evolution Reaction on 2D Transition Metal Dichalcogenides (2021) (12)
Chapter 1 - Local equilibrium properties of metallic surface alloys (2002) (12)
Theoretical and Experimental Studies of CoGa Catalysts for the Hydrogenation of CO2 to Methanol (2018) (12)
A simple and realistic model system for studying hydrogen bonds in β-sheets (2003) (12)
Probing the Effects of Acid Electrolyte Anions on Electrocatalyst Activity and Selectivity for the Oxygen Reduction Reaction (2021) (11)
Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the effective-medium tight-binding model (1996) (11)
Contraction of diatomic molecules upon chemisorption (1978) (11)
First-principles investigations of Ni3Al(111) and NiAl(110) surfaces at metal dusting conditions (2011) (11)
Identifying and Tuning the In Situ Oxygen-Rich Surface of Molybdenum Nitride Electrocatalysts for Oxygen Reduction (2020) (11)
The Bond Energy Model for Hydrotreating Reactions: Theoretical and Experimental Aspects (2010) (11)
Theory-Aided Discovery of Metallic Catalysts for Selective Propane Dehydrogenation to Propylene (2021) (11)
Generalizable Trends in Electrochemical Protonation Barriers. (2021) (11)
Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium. (2020) (11)
Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state (2015) (11)
Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes (2017) (10)
Chemistry. Toward efficient hydrogen production at surfaces. (2006) (10)
A Highly Active Molybdenum Phosphide Catalyst for Methanol Synthesis from CO and CO 2 (2018) (10)
The Electronic Factor in Heterogeneous Catalysis (2014) (10)
Steps, kinks, and segregation at metallic surfaces (2000) (10)
Negative surface energy — clearing up confusion (2005) (10)
Methanol Partial Oxidation on Ag(1 1 1) from First Principles (2016) (10)
Electrochemical oxidation of molecular nitrogen to nitric acid – towards a molecular level understanding of the challenges† (2021) (9)
Theory nof chemisorption and heterogeneous catalysis (1984) (9)
Acetonitrile Transition Metal Interfaces from First Principles. (2020) (9)
Formic Acid Dissociative Adsorption on NiO(111): Energetics and Structure of Adsorbed Formate (2017) (9)
The Role of Sodium in Tuning Product Distribution in Syngas Conversion by Rh Catalysts (2017) (9)
Stability and Activity of Cobalt Antimonate for Oxygen Reduction in Strong Acid (2022) (8)
N2 Interaction with Fe Surfaces (1998) (8)
Understanding Heterogeneous Catalysis from the Fundamentals (2008) (7)
Beta-sheet preferences from first principles. (2003) (7)
Strongly Modified Scaling of CO Hydrogenation in Metal Supported TiO Nanostripes (2018) (7)
The reactivity of metal surfaces (1991) (7)
Understanding Trends in Ethylene Epoxidation on Group IB Metals (2021) (7)
Interaction of Pd with steps on α-Al2O3(0001) (2002) (7)
Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics (2020) (7)
The Potential Energy Diagram (2014) (6)
A Theoretical Study of Methanol Oxidation on RuO2(110): Bridging the Pressure Gap (2017) (6)
Basic Research Needs for Catalysis Science to Transform Energy Technologies: Report from the U.S. Department of Energy, Office of Basic Energy Sciences Workshop May 8–10, 2017, in Gaithersburg, Maryland (2017) (6)
Analysis of sulfur-induced selectivity changes for anhydrous methanol dehydrogenation on Ni(100) surfaces (2013) (6)
Micro-kinetic model of electrochemical carbon dioxide reduction over platinum in non-aqueous solvents. (2020) (6)
Toward Controlled Growth of Helicity-Specific Carbon Nanotubes. (2015) (6)
Energy Trends in Catalysis (2014) (6)
Limits to scaling relations between adsorption energies? (2022) (5)
Density Functional Theory Study of Self-Diffusion on the (111) Surfaces of Ni, Pd, Pt, Cu, Ag and Au (1996) (5)
Reconstruction of fcc(110) Surfaces (1988) (5)
Exploring the Effect of Gold Support on the Oxygen Reduction Reaction Activity of Metal Porphycenes (2018) (5)
Opportunities and Challenges in Electrolytic Propylene Epoxidation. (2022) (5)
Screened Hybrid Exact Exchange Correction Scheme for Adsorption Energies on Perovskite Oxides (2015) (5)
Surface Alloys and Alloy Surfaces (2002) (5)
Pareto-optimal methanation catalysts (2006) (5)
Titelbild: Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure (Angew. Chem. 18/2006) (2006) (4)
A cyclic electrochemical strategy to produce acetylene from CO2, CH4, or alternative carbon sources (2020) (4)
Heterogeneous Catalysis CO Oxidation on Rutile-Supported Au Nanoparticles * * (2005) (4)
Bio-inspired co-catalysts bonded to a silicon photocathode for solar hydrogen evolution (2011) (4)
Engineering metal–metal oxide surfaces for high-performance oxygen reduction on Ag–Mn electrocatalysts (2022) (4)
Adsorbate-adsorbate interactions on metal surfaces (1993) (4)
A high-density ammonia storage/delivery system based on Mg(NH 3 ) 6 Cl 2 for ¿ in vehicles (2006) (4)
Fractal and Dendritic Growth of Surface Aggregates (1995) (4)
The Hydrogen-Metal Interaction (1988) (4)
The effect of surface relaxation on the N2 dissociation rate on stepped Ru: a transition state theory study. (2006) (4)
Sulphur Bonding in Transition Metal Sulphides and MoS2 Based Structures (1998) (4)
Corrigendum to “Elementary steps of syngas reactions on Mo2C(0 0 1): Adsorption thermochemistry and bond dissociation” [J. Catal. 290 (2012) 108–117] (2012) (3)
Effects of a New Electrochemical Cleaning Protocol on Ru@Pt Core-Shell ORR Catalysts (2013) (3)
New challenges in oxygen reduction catalysis: a consortium retrospective to inform future research (2022) (3)
Publisher's Note: Atomic and electronic structure of MoS 2 nanoparticles [Phys. Rev. B 67, 085410 (2003)] (2003) (3)
Elastic effects behind cooperative bonding in beta-sheets. (2004) (3)
Understanding Electrocatalysts for Low-Temperature Fuel Cells (2010) (3)
Nonaqueous Solvent Adsorption on Transition Metal Surfaces with Density Functional Theory: Interaction of N,N-Dimethylformamide (DMF), Tetrahydrofuran (THF), and Dimethyl Sulfoxide (DMSO) with Ag, Cu, Pt, Rh, and Re Surfaces (2021) (3)
Oxygen chemisorption and incorporation on transition metal surfaces (1985) (3)
Experimental and theoretical studies of periodic trends and promotional behaviors of hydrotreating catalysts (1993) (3)
Back Cover: The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts (2015) (3)
Dissociation of N2, NO and CO on Transition Metal Surfaces (1999) (3)
STABILITY OF ADSORBED HYDROGEN ON Si(100) UNDER CHANGES OF THE SURFACE POTENTIAL (1996) (3)
A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements (2019) (3)
Why ZnO is the Support for Cu in Methanol Synthesis? A Systematic Study of the Strong Metal Support Interactions (2022) (3)
Effects of a conductive support on the bonding of oxygen containing molecules to transition metal oxide surfaces. (2020) (3)
Elementary Steps and Mechanisms: Sections 5.1 – 5.2 (2008) (3)
Surface science lettersThe onset of disorder in Al(110) surfaces below the melting point (1989) (3)
Quantum Motion of Chemisorbed Hydrogen (1986) (2)
On the electronic factor in catalysis (1983) (2)
Comment on “Cs-Induced Relaxation of the Cu(110) Surface” (1997) (2)
Understanding Selectivity of Carbon Dioxide Reduction to Carbon Monoxide and Formic Acid on Sn Electrodes (2016) (2)
OH Binding Energy as a Universal Descriptor of the Potential of Zero Charge on Transition Metal Surfaces (2022) (2)
3. Surface Equilibria (2014) (2)
Strategies for Modulating the Catalytic Activity and Selectivity of Manganese Antimonates for the Oxygen Reduction Reaction (2022) (2)
Inside Cover: Trends in the Catalytic CO Oxidation Activity of Nanoparticles (Angew. Chem. Int. Ed. 26/2008) (2008) (2)
From quantum physics to heterogeneous catalysis (1994) (2)
Adsorbate-Surface Interactions (1985) (2)
Two-Dimensional Conductive Ni-HAB as a Catalyst for the Electrochemical Oxygen Reduction Reaction (2020) (2)
A Molecular-Level Mechanism of the Biological N2 Fixation (2019) (2)
Theoretical studies of molecular adsorption on metal surfaces (1983) (2)
Activity and Selectivity Maps (2014) (2)
Ab Initio Effective-Medium Theory for Al (1993) (2)
Construction of transferable spherically averaged electron potentials (1994) (2)
The Binding of Adsorbates to Metal Surfaces (1985) (2)
Inside Back Cover: Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO2 Reduction (ChemCatChem 7/2014) (2014) (1)
NH 3 desorption from dense bodies of Mg(NH 3 ) 6 Cl 2 facilitated by generation of nanopores (2006) (1)
Poisoning and Promotion of Catalysts (2014) (1)
Invited) Single Metal Atom Embedded in Two Dimensional Supports for Active Oxygen Reduction Reaction (2018) (1)
Calculation of the helium diffraction from the reconstructed Au(110) surface (1982) (1)
Transition metal sulfide catalysts: - A DFT study of structure and reactivity (2008) (1)
Cyclic Voltammograms from First Principles (2007) (1)
Erratum: Adsorption-Induced Step Formation [Phys. Rev. Lett. 87, 126102 (2001)] (2002) (1)
Surface chemistry in three dimensions: CO dissociation between two surfaces (2000) (1)
Author ' s personal copy Modeling the electrified solid – liquid interface (2008) (1)
A Combined TheoryExperiment Analysis of the Surface Species in LithiumMediated NH3 Electrosynthesis (2020) (1)
Theoretical analysis of formic acid decomposition on transition-metal catalysts (2013) (1)
Oxygen Evolution Electrocatalysis on Cobalt Oxide surfaces (2012) (1)
PRIORITY COMMUNICATION Universality in Heterogeneous Catalysis (2002) (1)
Enhanced promotion of Ru-based ammonia catalysts by in situ dosing of Cs (2022) (1)
Heterogeneous Catalysis and a Sustainable Future (2014) (1)
Scaling relations applied to synthetic fuel production (2011) (1)
Front Cover: A Combined Theory‐Experiment Analysis of the Surface Species in Lithium‐Mediated NH 3 Electrosynthesis (ChemElectroChem 7/2020) (2020) (1)
Universal Transition State Scaling Relations for Hydrogenation and Dehydrogenation Reactions over Transition Metals (2013) (1)
Theoretical Modelling of Catalytic Reactions (2008) (1)
SURFACE SCIENCE: How to Power a Nanomotor. (2000) (1)
An Ultra-Thin Cobalt-Oxide Overlayer Promotes Catalytic Activity of Cobalt Nitride for Oxygen Reduction Reaction (2018) (1)
Computational materials design from first principles (2006) (1)
Power to fuels and chemicals innovation challenge (2018) (1)
Interaction of Pd with steps on alpha-Al2O3(0001) (2002) (1)
Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics Probed by Ultrafast X-ray Spectroscopy and Ab Initio Simulations (2015) (1)
4. Rate Constants (2014) (1)
Reversible Atomization and Nano-Clustering of Pt as a Strategy for Designing Ultra-Low-Metal-Loading Catalysts (2022) (1)
Back Cover: Theoretical Insight into the Trends that Guide the Electrochemical Reduction of Carbon Dioxide to Formic Acid (ChemSusChem 4/2016) (2016) (1)
Finite-size effects in surface chemistry of gold nanoparticles (2011) (1)
High-throughput Catalysts Screening of Layered Double Hydroxides for Oxygen Evolution and Reduction Reactions (2018) (0)
Scientific and technological issues related to the production of ultra low sulfur diesel (ULSD). (2005) (0)
Supporting Information “Selectivity of synthesis gas conversion to C 2+ oxygenates on fcc(111) transition metal surfaces” (2018) (0)
Analysing oxygen reduction electrocatalysis on transition metal doped niobium oxide(110). (2022) (0)
Increasing Ammonia Formation Rates of Li-Mediated Ammonia Synthesis with High Surface Area Copper Electrodes (2022) (0)
Investigation of New Methanation Catalysts Discovered by Combining Computational and Experimental Studies (2007) (0)
Phonon assisted rate processes at surfaces (1983) (0)
Invited) Catalysis for Sustainable Energy (2013) (0)
Effect of functionalization on the electronic and atomic properties of layered MXenes (2016) (0)
Ni-Ga intermetallic compounds as novel catalysts for CO2 hydrogenation to methanol (2012) (0)
Indirect Hydrogen storage in Metal Amine Complexes for Portable Devises (2008) (0)
Relation of Activity to Surface Electronic Structure (2014) (0)
Monitoring oxygen production on mass-selected iridium–tantalum oxide electrocatalysts (2021) (0)
Electrochemical Cycling Process for Ammonia Synthesis Using N 2 and H 2 o at Atmospheric Pressure (2017) (0)
Author Correction: A rigorous electrochemical ammonia synthesis protocol with quantitative isotope measurements (2019) (0)
Ru@Pt Core-Shell Catalysts for the Oxygen Reduction Reaction (ORR), a New Framework for Tuning Binding Energies (2013) (0)
Development and characterization of novel catalysts for methanol synthesis from CO2 and hydrogen (2012) (0)
Novel Methanation Catalysts Discovered by Computational Screening (2006) (0)
A multifaceted approach to hydrogen storage w (2011) (0)
Density Functional Theory Studies of Graphene Growth and Metal Dusting (2010) (0)
Tailoring Surface Chemical Properties Using Electronic Structure Theory (2012) (0)
Ammonia as a Hydrogen Storage Medium (2008) (0)
Proton control in electrochemical ammonia synthesis (2019) (0)
Calculations of conductance through nano-scale metal contacts (1997) (0)
Title : Quantum Motion of Chemisorbed Hydrogen on Ni Surfaces Year : 1983 Version : Final (2015) (0)
GCEP Final Progress Report 2.4.2. Sustainable Fuel Production from CO2 and CO: Higher Alcohol Synthesis on Transition Metal Catalysts (2019) (0)
Atomic and molecular adsorption on RhÑ111Ö (2007) (0)
Electrochemical ammonia synthesis (2019) (0)
Contributors to Volume 10 (2002) (0)
Diffusion and growth of metals on metal surfaces (1995) (0)
Discovery and Development of Alloy Catalysts for Methanation by Combining Computational Screening and Experimental Methods (2007) (0)
Sulfur bonding and structure-activity relationships in bulk sulfides and MoS2 based HDS catalysts (1998) (0)
Understanding the apparent fractional charge of protons in the aqueous electrochemical double layer (2018) (0)
pH effects on the electrochemical reduction of CO(2) towards C2 products on stepped copper (2019) (0)
Understanding Trends in Electrocatalytic Activity for CO Evolution (2012) (0)
The atomic basis for catalytic hydrogen production (2004) (0)
Understanding activity trends in electrochemical water oxidation to form hydrogen peroxide (2017) (0)
Pioneering Advanced Surface Studies. 1992 Hewlett-Packard Europhysics Prize (1992) (0)
An interpretation of the macroscopic kinetics of ammonia synthesis based on surface science (1986) (0)
Understanding the spurious DFT fractional charge in the electrochemical double layer (2016) (0)
FUEL 192-The role of structures and reaction pathways in Co-Mo-S type nanocrystals used for the production of ultraclean transportation fuels (2008) (0)
Irving Langmuir Prize Lecture - A predictive theory of transition metal surface catalysis (2015) (0)
Hydrogen Storage in Metal Ammines: State-of-the-art Storage in Compact Solids (2007) (0)
Spin Effects in Chemisorption and Catalysis (2023) (0)
Universal Activity Volcano for 2e - and 4e - Reduction of Oxygen on Metal Surfaces (2014) (0)
Novel highly active and selective Cu-Ni based methanol synthesis catalyst (2012) (0)
Catalysis for sustainable production of fuels and chemicals (2019) (0)
Publisher's Note: Calculated formation and reaction energies of3dtransition metal oxides using a hierarchy of exchange-correlation functionals [Phys. Rev. B88, 245204 (2013)] (2014) (0)
Methanation: Optimization of an Industrial Important Process (2007) (0)
Electronic Conduction of the Cathode of an Aprotic Li-Air Battery (2011) (0)
Manos Mavrikakis (2019) (0)
One-Electron Energy Corrections in the Effective-Medium Theory: Application to Copper Clusters (1990) (0)
Gold Catalysis: A theoretical approach (2007) (0)
Special Topic : Catalysis — Facing the Future Energy-related catalysis (2015) (0)
Development and characterization of novel catalysts for methanol synthesis from CO 2 and hydrogen (2012) (0)
The hydrogenation and direct desulfurization pathway in thiophene HDS over Co promoted and non-promoted MoS2. A density functional theory study (2008) (0)
Theoretical Description of Simple Electrode Processes (2006) (0)
In Search of the Catalyst Genome (2013) (0)
(Invited) Active and Stable Metal Supported Thin Film Metal (Hydroxy-) Oxides for Oxygen Reduction/Evolution Reactions (2018) (0)
A Safe Way to Supply Ammonia in Mobile SCR-DeNOx (2007) (0)
Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt ( 111 ) electrode w (2007) (0)
Electrochemical Ammonia Synthesis in Organic Electrolytes (2018) (0)
Quantitative protocol for the electroreduction of N2 to NH3 under ambient conditions (2019) (0)
Volcano curve for NO decomposition on transition metal surfaces (2006) (0)
Predicting the Catalytic Reactions using Random Phase Approximation (2012) (0)
Microkinetic Modeling of the Oxygen Evolution Reaction on Oxide Surfaces (2016) (0)
Metal ammines as ammonia storage for SCR (2006) (0)
Density functional theory studies of transition metal nanoparticles in catalysis (2013) (0)
Hydrogen adsorption induced structural and electronic changes in graphene grown on metal substrate (2012) (0)
The challenge of electrochemical ammonia synthesis (2014) (0)
Continuous-flow electrosynthesis of ammonia by nitrogen reduction and hydrogen oxidation (2023) (0)
Origins of the Instability of Non-precious HER Catalysts at Open Circuit Potential (2021) (0)
Hydrogen interactions in Palladium (1990) (0)
Electrochemical formation of ammonia on transition metal surfaces (2010) (0)
McEnaney, Joshua M and Rohr, Brian A and Nielander, Adam C and Singh, Aayush R and King, Laurie A and Nørskov, Jens K and Jaramillo, Thomas (2021) (0)
First-Principles Based Kinetic Analysis of the Electrochemical Discharge of Water on Pt3M Skin Alloys (2009) (0)
Graphite formation on steam-reforming catalysts (2002) (0)
Modeling Fischer Tropsch Catalysis: CxHy, Species On Ru{1 0 -1 5} (2007) (0)
Virtual Special Issue on Catalysis at the U.S. Department of Energy’s National Laboratories (2016) (0)
Electrochemistry and Transport Limitations of Non-Aqueous Li-Air Batteries from First-Principles (2012) (0)
Direct partial oxidation of methane via single-site chemistry (2017) (0)
LCLS-IIScienceOpportunities final.pdf (2015) (0)
Using an ammonium storage device in the production of energy (2005) (0)
Theoretical explanation for the enhanced water-splitting catalytic activity in delithiated LiCoO$_2$ (2017) (0)
Microenvironment Effects on Electrocatalytic Oxygen Reduction: The Role of Acid Electrolyte Anions (2021) (0)
Trends in Catalytic NO decomposition: A Combined Experimental and Theoretical Study (2006) (0)
Screened Hybrid Exact Exchange Schemes to Adsorption Energies on Perovskite Oxides (2015) (0)
Towards the development of economic, high specific energy metal-air batteries in vehicle propulsion applications (2013) (0)
A Spectroscopic Link between Surface Structure and Local Chemical Reactivity (2004) (0)
Speeding up Random Phase Approximation with Graphic Processing Units and Applications for Metal Oxides (2014) (0)
Understanding Catalytic Activity Trends for NO Decomposition and CO Oxidation using Density Functional Theory and Microkinetic Modeling (2010) (0)
Effects of irradiation and defects in nanoscale materials (2008) (0)
Enhanced Oxygen Reduction Activity on Silver-Palladium Alloyed Thin Film Electrocatalysts in Alkaline Media (2020) (0)
International Evaluation of Riso National Laboratory (1997) (0)
High-density storage of hydrogen in metal ammine complexes (2005) (0)
Computational Investigations of Charge Transport in Non-Aqueous Li-O2 Batteries (2014) (0)
Equilibrium properties of hydrogen adsorbed on transition-metal surfaces (1983) (0)
Mega-earthquakes rupture flat megathrusts (2016) (0)
Adsorbate-adsorbate interactions and surface reactivity (1989) (0)
Coal-to-Gas: New Methanation Catalysts Discovered by Combining Computational and Experimental Methods (2007) (0)
Miniaturized Hydrogen Production by Decomposition of Ammonia Stored in Metal Ammines (2007) (0)
A direct theoretical approach to the design of super-alloys (2003) (0)
TOWARDS A THEORY OF HETEROGENEOUS CATALYSIS (2018) (0)
(Invited) Fundamental Electrochemistry in Non-Aqueous Li-air (2012) (0)
2-14-2017 Catalysis in Real Time Using X-Ray Lasers (2017) (0)
Lone-pair bonding to surfaces: from water to ammonia and beyond (2018) (0)
Understanding the activity of Ag-based alloys for the oxygen reduction reaction in alkaline media (2020) (0)
Molecular Electrocatalysts Coupled to p-Si Photocathodes for Solar Hydrogen Evolution (2011) (0)

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