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

  • Joseph A. Gauthier
    Joseph A. Gauthier
    SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States
    SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States
    More by Joseph A. Gauthier
    Orcidhttp://orcid.org/0000-0001-9542-0988
  • , 
  • Colin F. Dickens
    Colin F. Dickens
    SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States
    SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States
    More by Colin F. Dickens
    Orcidhttp://orcid.org/0000-0002-6151-0755
  • , 
  • Hendrik H. Heenen
    Hendrik H. Heenen
    Department of Physics, Technical University of Denmark, DK-2800, Kongens Lyngby, Denmark
    More by Hendrik H. Heenen
    Orcidhttp://orcid.org/0000-0003-0696-8445
  • , 
  • Sudarshan Vijay
    Sudarshan Vijay
    Department of Physics, Technical University of Denmark, DK-2800, Kongens Lyngby, Denmark
    More by Sudarshan Vijay
  • , 
  • Stefan Ringe
    Stefan Ringe
    SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States
    SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States
    More by Stefan Ringe
  • , and 
  • Karen Chan*
    Karen Chan
    Department of Physics, Technical University of Denmark, DK-2800, Kongens Lyngby, Denmark
    *E-mail: [email protected]
    More by Karen Chan
    Orcidhttp://orcid.org/0000-0002-6897-1108
Cite this: J. Chem. Theory Comput. 2019, 15, 12, 6895–6906
Publication Date (Web):November 5, 2019
https://doi.org/10.1021/acs.jctc.9b00717
Copyright © 2019 American Chemical Society
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Abstract

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One of the major open challenges in ab initio simulations of the electrochemical interface is the determination of electrochemical barriers under a constant driving force. Existing methods to do so include extrapolation techniques based on fully explicit treatments of the electrolyte, as well as implicit solvent models which allow for a continuous variation in electrolyte charge. Emerging hybrid continuum models have the potential to revolutionize the field, since they account for the electrolyte with little computational cost while retaining some explicit electrolyte, representing a “best of both worlds” method. In this work, we present a unified approach to determine reaction energetics from fully explicit, implicit, and hybrid treatments of the electrolyte based on a new multicapacitor model of the electrochemical interface. A given electrode potential can be achieved by a variety of interfacial structures; a crucial insight from this work is that the effective surface charge gives a good proxy of the local potential, the true driving force of electrochemical processes. In contrast, we show that the traditionally considered work function gives rise to multivalued functions depending on the simulation cell size. Furthermore, we show that the reaction energetics are largely insensitive to the countercharge distribution chosen in hybrid implicit/explicit models, which means that any of the myriad implicit electrolyte models can be equivalently applied. This work thus paves the way for the accurate treatment of ab initio reaction energetics of general surface electrochemical processes using both implicit and explicit electrolytes.

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