Adsorption and dissociation of H2O on Cu2O(100):A computational study |
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Authors: | Yun Li Lifen Yan Guichang Wang |
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Institution: | a Department of Chemistry and the Center of Theoretical and Computational Chemistry, Nankai University, Tianjin 300071, China |
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Abstract: | The adsorption and dissociation of water on Cu2O(100) have been investigated by the density functional theory-generalized gradient approximation (DFT-GGA) method. The corresponding reaction energies, the structures of the transition states and the activation energies were determined. Calculations with and without dipole correction were both studied to get an understanding of the effect of the dipole moment on the adsorption and reaction of water on dipole surface Cu2O(100). When dipole correction was added,... |
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Keywords: | density functional calculations water dissociation metal oxide surfaces dipole corrections slab mode |
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