Publications of Hendrik Heenen

Vijay, S.; Heenen, H.; Singh, A. R.; Chan, K.; Voss, J.: Number of sites-based solver for determining coverages from steady-state mean-field micro-kinetic models. Journal of Computational Chemistry 45 (9), pp. 546 - 551 (2024)

Gelžinytė, E.; Wengert, S.; Stenczel, T. K.; Heenen, H.; Reuter, K.; Csányi, G.; Bernstein, N.: wfl Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows. The Journal of Chemical Physics 159 (12), 124801 (2023)

Dudzinski, A. M.; Dudzinski, A.; Diesen, E.; Heenen, H.; Bukas, V. J.; Reuter, K.: First Step of the Oxygen Reduction Reaction on Au(111): A Computational Study of O₂ Adsorption at the Electrified Metal/Water Interface. ACS Catalysis 13 (18), pp. 12074 - 12081 (2023)

Liu, S.; Vijay, S.; Xu, M.; Cao, A.; Prats, H.; Kastlunger, G.; Heenen, H.; Govindarajan, N.: Solvation of furfural at metal-water interfaces: Implications for aqueous phase hydrogenation reactions. The Journal of Chemical Physics 159 (8), 084702 (2023)

Kastlunger, G.; Heenen, H.; Govindarajan, N.: Combining First-Principles Kinetics and Experimental Data to Establish Guidelines for Product Selectivity in Electrochemical CO₂ Reduction. ACS Catalysis 13 (7), pp. 5062 - 5072 (2023)

Gao, H.; Belova, V.; La Porta, F.; Cingolani, J. S.; Andersen, M.; Saedi, M.; Konovalov, O. V.; Jankowski, M.; Heenen, H.; Groot, I. M. N. et al.; Renaud, G.; Reuter, K.: Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science 9 (36), 2204684 (2022)

Heenen, H.; Shin, H.; Kastlunger, G.; Overa, S.; Gauthier, J. A.; Jiao, F.; Chan, K.: The mechanism for acetate formation in electrochemical CO₍₂₎ reduction on Cu: selectivity with potential, pH, and nanostructuring. Energy & Environmental Science 15 (9), pp. 3978 - 3990 (2022)

Kelly, S. R.; Heenen, H.; Govindarajan, N.; Chan, K.; Nørskov, J. K.: OH Binding Energy as a Universal Descriptor of the Potential of Zero Charge on Transition Metal Surfaces br. The Journal of Physical Chemistry C 126 (12), pp. 5521 - 5528 (2022)

Govindarajan, N.; Kastlunger, G.; Heenen, H.; Chan, K.: Improving the intrinsic activity of electrocatalysts for sustainable energy conversion: where are we and where can we go? Chemical Science 13 (1), pp. 14 - 26 (2022)

Staacke, C.; Heenen, H.; Scheurer, C.; Csányi , G.; Reuter, K.; Margraf, J.: On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials. ACS Applied Energy Materials 4 (11), pp. 12562 - 12569 (2021)

Heenen, H.: Understanding Liquid Metal Catalysts for Graphene Synthesis Using Machine Learning Interatomic Potentials. DPG Meeting of the Condensed Matter Section (SKM), Regensburg, Germany (2022)

Heenen, H.: Modelling Microkinetics and Mass Transport at the Electrified Solid/Liquid Interface to Elaborate Electrocatalytic Selectivity. Psi-k Conference, Lausanne, Switzerland (2022)

Heenen, H.: Mechanistic Implications of Kinetics and Mass Transport in Co₍₂₎R on CU. Seminar, Department of Energy Science & Engineering, Daegu Gyeongbuk Institute of Science and Technology, Online Event (2021)

Belova, V.; Gao, H.; Sghaier, W.; Manikas, A.; Saedi, M.; Heenen, H.; Galiotis, C.; Renaud, G.; Konovalov, O. V.; Groot, I. M. N. et al.; Reuter, K.; Jankowski, M.: Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition. (2024)