Global Reaction Route Mapping for Surface Adsorbed Molecules: A Case Study for H2O on Cu(111) Surface

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.