A practical computational protocol for photocatalytic reactions beyond ground-state approximations
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1.
University of Warsaw
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2.
California Institute of Technology
Abstract
Theoretical studies of heterogeneous photocatalysts typically discuss the band level alignment obtained by ground-state DFT, which does not capture the physics of light-driven processes. Here, we present a new computational protocol in which excited states are explicitly considered in the Gibbs free energy diagrams. This is applied to prototypical H2O oxidation and O2 reduction reactions on a single-atom Co-embedded g-C3N4 cocatalyst.
Copyright and License
© The Royal Society of Chemistry 2026. Open Access Article. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
Acknowledgement
We gratefully acknowledge Polish high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH) for providing computer facilities and support within computational grant no. PLG/2025/017974. We are grateful to the National Science Centre, Poland, for funding (grant no. UMO/2020/39/I/ST4/01446 and UMO-2023/50/E/ST4/00197).
Data Availability
The data supporting this article have been included as part of the supplementary information (SI). Supplementary information is available. See DOI: https://doi.org/10.1039/d5cc06211j.
Supplemental Material
Files
d5cc06211j.pdf
Additional details
Identifiers
- PMID
- 41685565
Funding
- Polish Grid Infrastructure
- PLG/2025/017974
- National Science Center
- UMO/2020/39/I/ST4/01446
- National Science Center
- UMO-2023/50/E/ST4/00197
Dates
- Submitted
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2025-10-31
- Accepted
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2026-01-22
- Available
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2026-02-13First published
Caltech Custom Metadata
- Caltech groups
- Division of Chemistry and Chemical Engineering (CCE) , Materials and Process Simulation Center
- Publication Status
- Published