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The Intricacies of Computational Electrochemistry.

Nitish Govindarajan1, Georg Kastlunger2, Joseph A Gauthier3

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Computational electrochemistry is complex due to its multiscale nature and rapid method development. This perspective highlights key challenges and the need for more computational electrochemistry benchmarking.

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Area of Science:

  • Computational electrochemistry
  • Theoretical chemistry
  • Materials science

Background:

  • Computational electrochemistry is challenging due to multiscale processes and rapid method development.
  • Lack of clear guidelines and ongoing community discussions indicate field-wide complexities.
  • A Lorentz Center workshop identified key challenges in computational electrochemistry.

Purpose of the Study:

  • To highlight key take-away messages from a Lorentz Center workshop on computational electrochemistry.
  • To discuss the complexities and challenges in the field of computational electrochemistry.
  • To emphasize the need for improved methods and benchmarking in computational electrochemistry.

Main Methods:

  • Perspective piece synthesizing discussions from a Lorentz Center workshop.
  • Analysis of common challenges in computational electrochemistry simulations.
  • Review of theoretical underpinnings and simulation methodologies.

Main Results:

  • The choice between constant potential and constant charge simulations is non-trivial.
  • Interpreting electrochemical reaction free energy diagrams presents significant challenges.
  • The Poisson-Nernst-Planck equation alone is insufficient for all electrochemical modeling.

Conclusions:

  • Addressing the complexities of computational electrochemistry requires careful consideration of simulation choices.
  • Further development and rigorous benchmarking are crucial for advancing the field.
  • Standardized guidelines and clear interpretations are needed for reliable computational electrochemistry.