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List of works by Jan Rossmeisl

A DFT Structural Investigation of New Bimetallic PtSnx Surface Alloys Formed on the Pt(110) Surface and Their Interaction with Carbon Monoxide

article published in 2016

A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides

A simple and realistic model system for studying hydrogen bonds in β-sheets

article

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.

scientific article published on 7 December 2011

Ab Initio Cyclic Voltammetry on Cu(111), Cu(100) and Cu(110) in Acidic, Neutral and Alkaline Solutions

scientific article published on 18 September 2019

Ab initio Defect Energetics in LaBO

Ab initio charge analysis of pure and hydrogenated perovskites

article

Ab initioenergetics ofLaBO3(001)(B=Mn, Fe, Co, and Ni) for solid oxide fuel cell cathodes

scholarly article in Physical Review B, vol. 80 no. 22, December 2009

Accessing the Inaccessible: Analyzing the Oxygen Reduction Reaction in the Diffusion Limit

scientific article published on 24 October 2017

Active-Phase Formation and Stability of Gd/Pt(111) Electrocatalysts for Oxygen Reduction: An In Situ Grazing Incidence X-Ray Diffraction Study

scientific article published on 06 July 2018

Activity and Selectivity for O2 Reduction to H2O2 on Transition Metal Surfaces

Activity-Selectivity Trends in the Electrochemical Production of Hydrogen Peroxide over Single-Site Metal-Nitrogen-Carbon Catalysts

scientific article published on 29 July 2019

Adsorption-Driven Surface Segregation of the Less Reactive Alloy Component

scientific article published on 01 February 2009

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

scientific article published on 23 September 2009

Atomic scale analysis of sterical effects in the adsorption of 4,6-dimethyldibenzothiophene on a CoMoS hydrotreating catalyst

Atomic-Scale Analysis of the RuO2/Water Interface under Electrochemical Conditions

article published in 2016

Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt

Avoiding pitfalls in the modeling of electrochemical interfaces

scientific article published in January 2013

Beta-sheet preferences from first principles.

scientific article

Beyond the top of the volcano? – A unified approach to electrocatalytic oxygen reduction and oxygen evolution

Beyond the volcano limitations in electrocatalysis--oxygen evolution reaction

scientific article published on 27 March 2014

Bifunctional anode catalysts for direct methanol fuel cells

Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution

scientific article published on 24 April 2011

CO2 electroreduction on copper-cobalt nanoparticles: Size and composition effect

article

Calculated phase diagrams for the electrochemical oxidation and reduction of water over Pt(111).

scientific article published in November 2006

Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure

scientific article published on 01 April 2006

Communications: Elementary oxygen electrode reactions in the aprotic Li-air battery

scientific article published on 21 February 2010

Comparing Electrochemical and Biological Water Splitting

Comparison between the Oxygen Reduction Reaction Activity of Pd5Ce and Pt5Ce: The Importance of Crystal Structure

Correlation between diffusion barriers and alloying energy in binary alloys

scientific article published on 01 January 2016

Cyclic Voltammograms for H on Pt(111) and Pt(100) from First Principles

scientific article published in Physical Review Letters

DFT based study of transition metal nano-clusters for electrochemical NH3 production

scientific article published on 19 April 2013

Defect Chemistry and Electrical Conductivity of Sm-Doped La1–xSrxCoO3−δ for Solid Oxide Fuel Cells

Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions

scientific article published on 27 July 2011

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

scientific article published in July 2009

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

scientific article published on 30 May 2007

Design of an Active Site towards Optimal Electrocatalysis: Overlayers, Surface Alloys and Near-Surface Alloys of Cu/Pt(111)

article by Aliaksandr S. Bandarenka et al published 22 October 2012 in Angewandte Chemie International Edition

Elastic Effects behind Cooperative Bonding in β-Sheets

scientific article published on 01 October 2004

Electrocatalytic transformation of HF impurity to H2 and LiF in lithium-ion batteries

Electrochemical CO Reduction: A Property of the Electrochemical Interface

scientific article published on 22 January 2019

Electrochemical CO2 Reduction: A Classification Problem

scientific article

Electrochemical CO2 and CO Reduction on Metal-Functionalized Porphyrin-like Graphene

scientific article published on 26 April 2013

Electrochemical Hydrogen Evolution: Sabatier’s Principle and the Volcano Plot

article published in 2012

Electrochemical chlorine evolution at rutile oxide (110) surfaces.

scientific article published on 11 November 2009

Electrochemistry on the computer: Understanding how to tailor the metal overlayers for the oxygen reduction reaction

article by Jan Rossmeisl & J.K. Nørskov published July 2008 in Surface Science

Electrolysis of water on (oxidized) metal surfaces

Electrolysis of water on oxide surfaces

Electronic hole localization in rutile and anatase TiO2 – Self-interaction correction in Δ-SCF DFT

Electronic hole transfer in rutile and anatase TiO2: Effect of a delocalization error in the density functional theory on the charge transfer barrier height

article

Elucidating the activity of stepped Pt single crystals for oxygen reduction.

scientific article published on 19 March 2014

Elucidation of the Oxygen Reduction Volcano in Alkaline Media using a Copper-Platinum(111) Alloy.

scientific article published on 18 January 2018

Enabling direct H2O2 production through rational electrocatalyst design

scientific article

Enhancing Activity for the Oxygen Evolution Reaction: The Beneficial Interaction of Gold with Manganese and Cobalt Oxides

scholarly article by Rasmus Frydendal et al published 6 November 2014 in ChemCatChem

Enzymatic versus Inorganic Oxygen Reduction Catalysts: Comparison of the Energy Levels in a Free-Energy Scheme

scientific article published on 01 April 2010

Estimations of electric field effects on the oxygen reduction reaction based on the density functional theory.

scientific article

Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale

scientific article published on 16 June 2016

First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reduction

scientific article published on 01 May 2015

First principles investigation of zinc-anode dissolution in zinc-air batteries

scientific article published in May 2013

Formation energies of rutile metal dioxides using density functional theory

scholarly article in Physical Review B, vol. 79 no. 4, January 2009

Fundamental limitation of electrocatalytic methane conversion to methanol

scientific article published on 9 April 2018

Generalized trends in the formation energies of perovskite oxides

scientific article published on 12 April 2013

H(2) production through electro-oxidation of SO(2): identifying the fundamental limitations

scientific article published in May 2014

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

Hydrogen evolution on Au(111) covered with submonolayers of Pd

scholarly article in Physical Review B, vol. 84 no. 4, July 2011

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis

scientific article published on 18 September 2012

Importance of Surface IrOx in Stabilizing RuO2 for Oxygen Evolution

scientific article published on 18 October 2017

Intermetallic Alloys as CO Electroreduction Catalysts—Role of Isolated Active Sites

article published in 2014

Investigating the coverage dependent behaviour of CO on Gd/Pt(111).

scientific article published on 19 October 2016

Ketene as a Reaction Intermediate in the Carbonylation of Dimethyl Ether to Methyl Acetate over Mordenite

scientific article published on 12 May 2015

Mechanistic Pathway in the Electrochemical Reduction of CO2 on RuO2

Mechanistic reaction pathways of enhanced ethylene yields during electroreduction of CO2-CO co-feeds on Cu and Cu-tandem electrocatalysts

scientific article published on 07 October 2019

Metal Oxide-Supported Platinum Overlayers as Proton-Exchange Membrane Fuel Cell Cathodes

Methanol Oxidation on Model Elemental and Bimetallic Transition Metal Surfaces

Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

article

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Modeling the adsorption of sulfur containing molecules and their hydrodesulfurization intermediates on the Co-promoted MoS2 catalyst by DFT

Modeling the electrified solid–liquid interface

Ni–Fe–S Cubanes in CO2 Reduction Electrocatalysis: A DFT Study

Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.

scientific article published in June 2011

On the pH dependence of electrochemical proton transfer barriers

On the thickness of the double layer in ionic liquids

scientific article published on 01 April 2018

Operando XAS Study of the Surface Oxidation State on a Monolayer IrOx on RuOx and Ru Oxide Based Nanoparticles for Oxygen Evolution in Acidic Media

scientific article

Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange

Origin of electrolyte-dopant dependent sulfur poisoning of SOFC anodes

scientific article

Oxidation and Photo-Oxidation of Water on TiO2 Surface

article by Á. Valdés et al published 11 June 2008 in Journal of Physical Chemistry C

Oxidation of Ethylene Carbonate on Li Metal Oxide Surfaces

Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

article published in 2012

Oxygen Reduction Reaction on Pt Overlayers Deposited onto a Gold Film: Ligand, Strain, and Ensemble Effect

Oxygen reduction on nanocrystalline ruthenia – local structure effects

scholarly article in RSC Advances, vol. 5 no. 2, 2015

P-block single-metal-site tin/nitrogen-doped carbon fuel cell cathode catalyst for oxygen reduction reaction

scientific article published on 13 July 2020

Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces

scientific article

Platinum redispersion on metal oxides in low temperature fuel cells

scientific article published on 29 January 2013

Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

article by Yueh-Lin Lee et al published 2011 in Energy and Environmental Science

Probing the nanoscale structure of the catalytically active overlayer on Pt alloys with rare earths

Pt Skin Versus Pt Skeleton Structures of Pt3Sc as Electrocatalysts for Oxygen Reduction

Pt5Gd as a Highly Active and Stable Catalyst for Oxygen Electroreduction

scientific article published on 26 September 2012

Reactivity descriptors for direct methanol fuel cell anode catalysts

Relation between Hydrogen Evolution and Hydrodesulfurization Catalysis

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

scientific article published on 06 July 2007

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces

scientific article published on 01 January 2008

Screening of electrocatalytic materials for hydrogen evolution

scientific article published on 06 July 2010

Self-supported Pt-CoO networks combining high specific activity with high surface area for oxygen reduction

scientific article published on 24 August 2020

Simple descriptors for proton-conducting perovskites from density functional theory

article by N. Bork et al published 8 July 2010 in Physical Review B

Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

scientific article published on 14 November 2011

Standard hydrogen electrode and potential of zero charge in density functional calculations

scholarly article in Physical Review B, vol. 84 no. 11, September 2011

Steady state oxygen reduction and cyclic voltammetry

scientific article published on January 2008

Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT.

scientific article

Tailoring the Activity for Oxygen Evolution Electrocatalysis on Rutile TiO2(110) by Transition-Metal Substitution

Tandem cathode for proton exchange membrane fuel cells

scientific article published on 10 May 2013

Targeted design of α-MnO 2 based catalysts for oxygen reduction

article published in 2016

The Influence of Inert Ions on the Reactivity of Manganese Oxides

The Influence of Particle Shape and Size on the Activity of Platinum Nanoparticles for Oxygen Reduction Reaction: A Density Functional Theory Study

The Pt(111)/Electrolyte Interface under Oxygen Reduction Reaction Conditions: An Electrochemical Impedance Spectroscopy Study

scientific article published on 18 January 2011

The Sabatier Principle Illustrated by Catalytic H2O2Decomposition on Metal Surfaces

The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7−δ pyrochlore from DFT calculations and FTIR spectroscopy

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction

scientific article published in 2007

Thermochemistry and micro-kinetic analysis of methanol synthesis on ZnO (0001)

Thermodynamic and kinetic properties of hydrogen defect pairs in SrTiO3 from density functional theory

scientific article published on 18 July 2011

Topotactic Growth of Edge-Terminated MoS2 from MoO2 Nanocrystals

scientific article published on 31 May 2018

Toward an Active and Stable Catalyst for Oxygen Evolution in Acidic Media: Ti-Stabilized MnO2

Toward sustainable fuel cells.

scientific article

Toward the Decentralized Electrochemical Production of H2O2: A Focus on the Catalysis

Towards an atomistic understanding of electrocatalytic partial hydrocarbon oxidation: propene on palladium

scientific article published in 2019

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

article published in 2015

Towards identifying the active sites on RuO2(110) in catalyzing oxygen evolution

Towards the computational design of solid catalysts.

scientific article published on April 2009

Trends for Methane Oxidation at Solid Oxide Fuel Cell Conditions

Trends in Activity and Dissolution on RuO2 under Oxygen Evolution Conditions: Particles versus Well-Defined Extended Surfaces

Trends in Metal Oxide Stability for Nanorods, Nanotubes, and Surfaces

scientific article published on 23 December 2010

Trends in Stability of Perovskite Oxides

scientific article published on 01 October 2010

Trends in catalytic activity for SOFC anode materials

Trends in oxygen reduction and methanol activation on transition metal chalcogenides

Trends in the Electrochemical Synthesis of H2O2: Enhancing Activity and Selectivity by Electrocatalytic Site Engineering

scientific article published on 12 February 2014

Tuning the Activity of Pt(111) for Oxygen Electroreduction by Subsurface Alloying

scientific article published on 18 March 2011

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction

scientific article

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

Unifying the 2e(-) and 4e(-) Reduction of Oxygen on Metal Surfaces

scientific article published on 28 September 2012

Universal transition state scaling relations for (de)hydrogenation over transition metals

scientific article published on 14 October 2011

Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces

Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces

article published in 2012

Volcano Relations for Oxidation of Hydrogen Halides over Rutile Oxide Surfaces

Water at Interfaces

scientific article published on 27 May 2016

Widely available active sites on Ni2P for electrochemical hydrogen evolution – insights from first principles calculations

article by Martin H. Hansen et al published 2015 in Physical Chemistry Chemical Physics

pH Effects on the Selectivity of the Electrocatalytic CO2 Reduction on Graphene-Embedded Fe–N–C Motifs: Bridging Concepts between Molecular Homogeneous and Solid-State Heterogeneous Catalysis

pH in Grand Canonical Statistics of an Electrochemical Interface

pH in atomic scale simulations of electrochemical interfaces

scientific article published on 24 May 2013

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