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Catalysis

Working Paper

Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction

Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

Version 3 posted 17 January 2023

493

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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

835

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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

650

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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

775

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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

265

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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

1,543

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1

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Catalysis

Working Paper

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

Hao Gao, Valentina Belova, Francesco La Porta, Santiago Cingolani, Mie Andersen, Mehdi Saedi, Oleg Konovalov, Maciej Jankowski, Hendrik Heenen, Irene Groot, Gilles Renaud, Karsten Reuter

Version 1 posted 13 July 2022

153

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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

642

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Catalysis

Working Paper

Solvation of furfural at metal|water interfaces: Implications for aqueous phase hydrogenation reactions

Sihang Liu, Sudarshan Vijay, Mianle Xu, Ang Cao, Hector Prats, Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

Version 1 posted 07 April 2023

326

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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

933

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13 results in Hendrik Heenen in Authors: Hendrik Heenen

Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO(2) reduction

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

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

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

Using pH dependence to understand mechanisms in electrochemical CO reduction

Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height

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

Solvation of furfural at metal|water interfaces: Implications for aqueous phase hydrogenation reactions

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

13 results in Authors: Hendrik Heenen