Theoretical study of direct versus oxygen-assisted water dissociation on Co(0 0 0 1) surface
Abstract
Water adsorption and dissociation on Co(0 0 0 1) have been studied using density functional theory (DFT) calculations. Present results indicate that water dimer adsorption is more stable than monomeric water on clean Co(0 0 0 1). On O-covered Co(0 0 0 1), water monomer and dimer adsorption gets stronger and Osbnd H bond scission of H2O is much easier. Specifically, the rate-determining step for the reaction of 2H2O + O → 3OH + H is predicted with an activation energy of 0.967 eV on Co(0 0 0 1), considerably less than that on Pt(1 1 1). Furthermore, the presence of O-containing species (O, H2O and OH) exert different influences on Osbnd H bond cleavage.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- August 2017
- DOI:
- 10.1016/j.cplett.2017.05.033
- Bibcode:
- 2017CPL...681...29Y
- Keywords:
-
- Density functional calculations;
- Adsorption;
- Dissociation;
- Cobalt;
- Water