Global reaction route mapping for surface adsorbed molecules: A case study for h2O on Cu(111) surface

Abstract

In this study, artificial force induced reaction (AFIR) method, which has been utilized extensively in molecular systems, was applied to surface adsorbed species. A systematic strategy for obtaining path networks for surface adsorbed species is described for future applications to various surface reactions. As a case study, global reaction route mapping on the potential energy surface (PES) of H2O adsorbed on Cu(111) surface was performed.