A practical computational protocol for photocatalytic reactions beyond ground-state approximations
Mateusz Wlazło1, William A Goddard2, Silvio Osella1
1Chemical and Biological Systems Simulation Lab, Centre of New Technologies, University of Warsaw, 02-097, Warsaw, Poland. s.osella@cent.uw.edu.pl.
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.
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