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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… Click to show full abstract
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 O H bond scission of H 2 O is much easier. Specifically, the rate-determining step for the reaction of 2H 2 O + 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, H 2 O and OH) exert different influences on O H bond cleavage.
Journal Title: Chemical Physics Letters
Year Published: 2017
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