First principles reactive flux theory for surface reactions revealing multiple channels and recrossing dynamics

Nature Communications, Published online: 16 September 2026; doi:10.1038/s41467-026-77226-4 Heterogeneous reactions typically consist of multiple elementary steps whose rate coefficients help in elucidating the reaction mechanism. The authors combine metadynamics with a reactive flux approach to calculate rate coefficients of surface reactions, overcoming limitations of the transition state theory, and demonstrate application to CO oxidation on Pt(111) surfaces.