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Electrocatalysis Beyond the Computational Hydrogen Electrode

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Handbook of Materials Modeling

Abstract

The computational hydrogen electrode approach allows the alignment of theoretical electrochemical potentials calculated with ab initio methods to those measured in experiment. It contributed greatly to opening up the fields of electrochemistry and photo-electrochemistry to theoretical treatment. Yet, virtually all practical implementations of the computational hydrogen electrode relied on a number of simplifications and approximations, which are not necessarily always justified. This chapter highlights three of these approximations as well as the challenges prompting them and gives a brief review of the computational methods available to overcome each. Specifically, it addresses the effects of the electrolyte, the important choice of the model reactive site – including surface defects and co-catalysts – and the evaluation of kinetic barriers.

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Acknowledgments

The author gratefully acknowledges support from the Solar Technologies Go Hybrid initiative of the State of Bavaria and the German Science Foundation DFG (grant no. OB425/4-1) as well as insightful discussions with Dr. Christoph Scheurer and Prof. Karsten Reuter. Creation of some illustrations was aided by Matthias Kick and Markus Sinstein.

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Authors and Affiliations

  1. Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Garching, Germany

    Harald Oberhofer

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  1. Harald Oberhofer
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Correspondence to Harald Oberhofer .

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  1. Institute of Physics, Swiss Federal Institute of Technology – Lausanne, Lausanne, Switzerland

    Wanda Andreoni

  2. Department of Nuclear Science and Engineering, Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA

    Sidney Yip

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Oberhofer, H. (2020). Electrocatalysis Beyond the Computational Hydrogen Electrode. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-44680-6_9

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