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The adsorption and dissociation of O 2 on CuCl(111) surface have been systematically studied by the density functional theory (DFT) slab calculations. Different kinds of possible modes of atomic O and molecular O 2 adsorbed on CuCl(111) surface and possible dissociation pathways are identified, and the optimized geometry, adsorption energy, vibrational frequency and Mulliken charge...
The adsorption and dissociation of O 2 on the perfect and oxygen-deficient Cu 2 O(111) surface have been systematically studied using periodic density functional calculations. Different kinds of possible modes of atomic O and molecular O 2 adsorbed on the Cu 2 O(111) surface are identified: atomic O is found to prefer threefold 3Cu site on the perfect surface and O...
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