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The organizers of the 2024 Lorentz center workshop on Multiscale modeling of electrochemical processes (Katharina Doblhoff-Dier, Nitish Govindarajan and Georg Kastlunger) thank the Lorentz center for financial support and an excellent organization of the workshop. They also thank all workshop participants for their contributions. The organizers furthermore gratefully acknowledge financial support for the workshop by Leiden University, the Technical University of Denmark, and the Software for Chemistry & Materials B.V. (SCM) (Amsterdam, The Netherlands). This work was sponsored by NWO - Domain Science for the use of supercomputer facilities. Generative AI tools (https://chatgpt.com/) were used to suggest improvements of some of the phrasings in the paper.

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The Intricacies of Computational Electrochemistry

Publicado en:ACS ENERGY LETTERS. 10 (xxx): 4277-4288 - 2025-08-08 10(xxx), DOI: 10.1021/acsenergylett.5c00748

Autores: Govindarajan, Nitish; Kastlunger, Georg; Gauthier, Joseph A; Cheng, Jun; Filot, Ivo; Hagopian, Arthur; Hansen, Heine Anton; Huang, Jun; Kowalski, Piotr M; Liu, Jinwen; Lombardi, Juan M; Maraschin, Mikael; Peterson, Andrew; Pillai, Hemanth S; Prats, Hector; Price, Conor J; van Roij, Rene; Rossmeisl, Jan; Seemakurthi, Ranga Rohit; Shin, Seung-Jae; Smith, Audrey; Zhu, Jia-Xin; Doblhoff-Dier, Katharina

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Resumen

Computational electrochemistry is hard-anybody who has ever tried will know. We argue that the reasons for its complexity lie not only in the multiscale nature of electrochemical processes but also in the rapid, ongoing method development in the field. This has resulted in a lack of clear guidelines and many open discussions in the community. These issues were also the topic of a recent Lorentz Center workshop, the key take-away messages of which are highlighted in this Perspective. In particular, we discuss why the choice between constant potential and constant charge simulations is less trivial than it may seem, why interpreting electrochemical reaction free energy diagrams can be challenging, why the Poisson-Nernst-Planck equation is not all there is, and why we desperately need more benchmarking in the field.

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