A practical computational protocol for photocatalytic reactions beyond ground-state approximations

Chemical Communications 2026 Open access

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Authors: Mateusz Wlazło, William A. Goddard, Silvio Osella
DOI: 10.1039/d5cc06211j
Cited by: 1
References: 19

Abstract

Typical theoretical studies of heterogeneous photocatalysts using ground-state DFT omit the physics of light-driven processes. A new approach using DFT-ΔSCF applied to a single-atom catalyst predicts correct OER/ORR thermodynamics.

Fields of Study & Subjects

Radical Photochemical Reactions Advanced Chemical Physics Studies TiO2 Photocatalysis and Solar Cells

Publication details

Journal / source
Chemical Communications
Publisher
Royal Society of Chemistry (RSC)
Volume
62
Issue
16
Pages
4828–4832
Publication date
1 January 2026
Language
EN