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Research shows improved thermodynamics predictions for photocatalytic reactions, suggesting a better understanding of light-driven processes.
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.
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Wlazło et al. (2026) studied this question.
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