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  • Title: Water dissociation at MgO sub-monolayers on silver: a periodic model study.
    Author: Ferrari AM, Roetti C, Pisani C.
    Journal: Phys Chem Chem Phys; 2007 May 21; 9(19):2350-4. PubMed ID: 17492097.
    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].
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