The Intricacies of Computational Electrochemistry

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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.

Analysis of institutional authors

Seemakurthi, Ranga RohitAuthor

August 26, 2025

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

Authors: 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

Affiliations

Barcelona Inst Sci & Technol, Inst Chem Res Catalonia ICIQ CERCA, Tarragona 43007, Spain - Author

Brown Univ, Sch Engn, Providence, RI 02912 USA - Author

Eindhoven Univ Technol, Dept Chem & Chem Engn, Lab Inorgan Mat & Catalysis, NL-5600 MB Eindhoven, Netherlands - Author

Forschungszentrum Julich, Inst Energy Technol, D-52425 Julich, Germany - Author

IKKEM, Lab AI Electrochem AI4EC, Xiamen 361005, Peoples R China - Author

Leiden Univ, Leiden Inst Chem, NL-2300 RA Leiden, Netherlands - Author

Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany - Author

Nanyang Technol Univ, Sch Chem Chem Engn & Biotechnol, Singapore 637371, Singapore - Author

Tech Univ Denmark DTU, Catalysis Theory Ctr, Dept Phys, DK-2800 Lyngby, Denmark - Author

Tech Univ Denmark, Dept Energy Convers & Storage, DK-2800 Lyngby, Denmark - Author

Tech Univ Denmark, Dept Energy Convers & Storage, DK-4000 Roskilde, Denmark - Author

Texas Tech Univ, Dept Chem Engn, Lubbock, TX 79409 USA - Author

Ulsan Natl Inst Sci & Technol UNIST, Sch Energy & Chem Engn, Ulsan 44919, South Korea - Author

Univ Copenhagen, Ctr High Entropy Alloy Catalysis, Dept Chem, DK-2100 Copenhagen, Denmark - Author

Univ Oxford, Dept Chem, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England - Author

Univ Utrecht, Inst Theoret Phys, NL-3584 CC Utrecht, Netherlands - Author

Xiamen Univ, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surfaces, iChEM, Xiamen 361005, Peoples R China - Author

Xiamen Univ, Inst Artificial Intelligence, Xiamen 361005, Peoples R China - Author

Abstract

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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Leadership analysis of institutional authors