A practical computational protocol for photocatalytic reactions
09 03 2026
Category: Main page, Research highlights
Understanding photocatalytic reaction thermodynamics requires going beyond the conventional ground-state band alignment picture. This presents a challenge in heterogeneous catalysts, where conventional excited-state descriptions are difficult to implement. Centre of New Technologies researchers from the newly formed Materials and Processes Simulation Laboratory developed a new, practical computational protocol that explicitly incorporates excited-state contributions into heterogeneous photocatalytic reactions. The approach expands the free energy state function with excited state contributions, enabling a consistent comparison of reaction profiles and a more realistic description, while adding only a marginal computational cost.
The study, co-authored by Mateusz Wlazło (first author) and Silvio Osella (corresponding author) has been published in the Chemical Communications journal.