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• W2029490672 abstract "A hybrid-exchange DFT hamiltonian and a periodic slab model have been employed to simulate water dissociation at the border of sub-monolayer MgO films deposited on Ag(100). Non-polar and polar borders have been considered, but the reaction energy is higher in the former case. The O-1s core level shifts and the O–H vibrational frequencies have been calculated and shown to be compatible with recent XPS and HREELS data, respectively [Savio et al., J. Chem. Phys., 2003, 119, 12053]." @default.
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• W2029490672 date "2007-01-01" @default.
• W2029490672 modified "2023-10-16" @default.
• W2029490672 title "Water dissociation at MgO sub-monolayers on silver: a periodic model study" @default.
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• W2029490672 doi "https://doi.org/10.1039/b700526a" @default.
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