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Merging Empirical Valence Bond Theory with Quantum Chemistry to Model Proton Transfer Processes in Water

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Abstract

Proton transfer processes in water are of fundamental importance for, among others, electrochemical proton discharge. Empirical valence bond (EVB) approaches were shown in the past to be a versatile tool for modeling complex phenomena such as proton discharge at metal electrodes. By replacing empirical fitting procedures with on-the-fly quantum chemistry (QC) calculations, we arrive at a transferable and systematically tunable description of proton transfer in water with EVB.

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Acknowledgements

We gratefully acknowledge financial support by DFG within the framework of the DFG Research Unit 1376 “Elementary reaction steps in electrocatalysis: Theory meets Experiment”. ES is also grateful for support by the Cluster of Excellence RESOLV (EXC1069) funded by the Deutsche Forschungsgemeinschaft. MK and SD would like to thank the Barbara Mez-Starck Foundation for financial support.

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Authors and Affiliations

  1. Institute for Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, 89069, Ulm, Germany

    Sebastian Dohm & Martin Korth

  2. Faculty of Chemistry, University Duisburg-Essen, Universitätsstr. 5, 45117, Essen, Germany

    Eckhard Spohr

Authors
  1. Sebastian Dohm
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  2. Eckhard Spohr
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  3. Martin Korth
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Correspondence to Martin Korth.

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Dohm, S., Spohr, E. & Korth, M. Merging Empirical Valence Bond Theory with Quantum Chemistry to Model Proton Transfer Processes in Water. Electrocatalysis 8, 630–636 (2017). https://doi.org/10.1007/s12678-017-0396-4

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