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• W2977894428 startingPage "045001" @default.
• W2977894428 abstract "Abstract Surface interaction through adsorption and dissociation between H 2 O and metal oxides plays an important role in many industrial as well as fundamental processes. To gain further insights on the interaction, this study performs dispersion-corrected Hubbard-corrected density functional theory calculations in H 2 O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(1 1 1) surfaces. The nonstoichiometric surfaces consist of oxygen vacancy defect and oxygen-preadsorbed surfaces. This study finds that H 2 O is chemically adsorbed on the top of Cu sub and Cu sub –Cu sub bridge due to the interaction of its p orbital with d orbital of Cu. The adsorption is found to be the strongest on the surface with the oxygen vacancy defect, followed by the stoichiometric surface, and the oxygen-preadsorbed surface. The oxygen vacancy increases the reactivity for H 2 O adsorption and reduces the reaction energy required for H 2 O dissociation on the surface. However, the surface modification by the oxygen-preadsorbed significantly reduces the barrier energy for H 2 O dissociation when compared with the other surfaces." @default.
• W2977894428 created "2019-10-10" @default.
• W2977894428 creator A5042808676 @default.
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• W2977894428 date "2019-10-25" @default.
• W2977894428 modified "2023-10-07" @default.
• W2977894428 title "DFT + U study of H₂O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(1 1 1) surfaces" @default.
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• W2977894428 doi "https://doi.org/10.1088/1361-648x/ab4b34" @default.
• W2977894428 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31585452" @default.
• W2977894428 hasPublicationYear "2019" @default.
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