A2 Review article, Literature review, Systematic review
Electronic structure methods for simulating the applied potential in semiconductor electrochemistry (2025)
Moradi, K., & Melander, M. M. (2025). Electronic structure methods for simulating the applied potential in semiconductor electrochemistry. Current Opinion in Electrochemistry, 49, Article 101615. https://doi.org/10.1016/j.coelec.2024.101615
JYU authors or editors
Publication details
All authors or editors: Moradi, Kayvan; Melander, Marko M.
Journal or series: Current Opinion in Electrochemistry
ISSN: 2451-9103
eISSN: 2451-9111
Publication year: 2025
Publication date: 25/11/2024
Volume: 49
Article number: 101615
Publisher: Elsevier
Publication country: Netherlands
Publication language: English
DOI: https://doi.org/10.1016/j.coelec.2024.101615
Publication open access: Openly available
Publication channel open access: Partially open access channel
Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/99050
Publication is parallel published: https://chemrxiv.org/engage/chemrxiv/article-details/670533b551558a15ef80d109
Abstract
Semiconductor electrodes (SCEs) play a decisive role in e.g. clean energy conversion technologies but understanding their complex electrochemistry remains an outstanding challenge. Herein, we review electronic structure methods for describing the applied electrode potential in simulations of semiconductor-electrolyte interfaces. We emphasize that inclusion of the electrode potential is significantly more challenging for SCEs than for metallic electrodes because SCEs require accurate models of semiconductor capacitance, including the space-charge region and surface effects, as well as the electrolyte double-layer capacitance. We discuss how these physicochemical complications challenge the development of atomistic models of SCE and how they impact the applicability of the computational hydrogen electrode, capacitance correction, grand canonical DFT, and Green function methods to model SCEs. We highlight the need for continued methodological development and conclude that integrating advanced atomistic models of SCEs with grand canonical, constant inner potential DFT or Green function methods holds promise for accurate SCE simulations.
Keywords: electrodes; semiconductors; semiconductor technology; cleantech; electrochemistry; electrocatalysis; computational chemistry
Free keywords: semiconductor electrodes; grand canonical DFT; computational hydrogen electrode; capacitance corrections; green’s function; constant potential; electrode potential
Contributing organizations
Related projects
- CompEL: Computational Electrochemistry to Resolve Electrocatalytic Oxygen Reduction
- Melander, Marko
- Research Council of Finland
Ministry reporting: Yes
VIRTA submission year: 2024
Preliminary JUFO rating: 1
- Physical Chemistry (Department of Chemistry CHEM) KEF
- School of Resource Wisdom (University of Jyväskylä JYU) JYU.Wisdom
- Nanoscience Center (Department of Physics PHYS, JYFL) (Faculty of Mathematics and Science) (Department of Chemistry CHEM) (Department of Biological and Environmental Science BIOENV) NSC
- Chemistry (Department of Chemistry CHEM) KEM