Search

Catalysis

Working Paper

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Hendrik Heenen, Joseph Gauthier, Henrik Høgh Kristoffersen, Thomas Ludwig, Karen Chan

Version 1 posted 13 January 2020

758

Downloads

Catalysis

Working Paper

Dipole Field Interactions Determine the CO2 Reduction Activity of 2D FeNC Single Atom Catalysts

Sudarshan Vijay, Joseph Gauthier, Hendrik Heenen, Vanessa Jane Bukas, Henrik Høgh Kristoffersen, Karen Chan

Version 2 posted 27 March 2020

830

Downloads

Catalysis

Working Paper

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

Joseph Gauthier, Colin Dickens, Hendrik H. Heenen, Stefan Ringe, Karen Chan

Version 1 posted 01 July 2019

871

Downloads

Catalysis

Working Paper

First step of the oxygen reduction reaction on Au(111): A computational study of O2 adsorption at the electrified metal/water interface

Alexandra M. Dudzinski, Elias Diesen, Hendrik H. Heenen, Vanessa Jane Bukas, Karsten Reuter

Version 1 posted 09 May 2023

367

Downloads

Catalysis

Working Paper

Using pH dependence to understand mechanisms in electrochemical CO reduction

Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H. Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, Karen Chan

Version 3 posted 03 December 2021

1,683

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Carsten G. Staacke, Hendrik H. Heenen, Christoph Scheurer, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Version 1 posted 26 July 2021

731

Downloads

Catalysis

Working Paper

Number of sites based solver for determining coverages from steady-state mean-field micro-kinetic models

Sudarshan Vijay, Hendrik Heenen, Aayush Singh, Karen Chan, Johannes Voss

Version 2 posted 02 June 2023

334

Downloads

Catalysis

Review

Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis

Hemanth S. Pillai, Hendrik H. Heenen, Karsten Reuter, Vanessa J. Bukas

Version 1 posted 16 October 2024

166

Downloads

Catalysis

Working Paper

Exploring mesoscopic mass transport effects on electrocatalytic selectivity

Hendrik H. Heenen, Hemanth S. Pillai, Karsten Reuter, Vanessa Jane Bukas

Version 1 posted 28 December 2023

407

Downloads

Theoretical and Computational Chemistry

Working Paper

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

Sara Kelly, Hendrik Heenen, Nitish Govindarajan, Karen Chan, Jens Nørskov

Version 1 posted 07 December 2021

1,031

Downloads

Refine Search

14 results in Hendrik Heenen in Authors: Hendrik Heenen

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Dipole Field Interactions Determine the CO2 Reduction Activity of 2D FeNC Single Atom Catalysts

Unified Approach to Implicit and Explicit Solvent Simulations of Electrochemical Reaction Energetics

First step of the oxygen reduction reaction on Au(111): A computational study of O2 adsorption at the electrified metal/water interface

Using pH dependence to understand mechanisms in electrochemical CO reduction

On the role of long-range electrostatics in machine-learned interatomic potentials for complex battery materials

Number of sites based solver for determining coverages from steady-state mean-field micro-kinetic models

Bridging the scales within transport-coupled kinetic models for heterogeneous electrocatalysis

Exploring mesoscopic mass transport effects on electrocatalytic selectivity

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

14 results in Authors: Hendrik Heenen