Dimer saddle point searches to determine the reactivity of formate on Cu(111)

Abstract. We used the dimer saddle point searching method with density functional theory calculations to study the reactivity of formate (HCOO) on the Cu(111) surface. We identified possible reaction paths for the HCOO decomposition (or synthesis) and hydrogenation in the presence of a co-adsorbed H atom without assuming their final states. Starting from the most stable bidentate HCOO adsor…