Water dissociation at MgO sub-monolayers on silver: a periodic model study

Literature Information

Publication Date 2007-03-07
DOI 10.1039/B700526A
Impact Factor 3.676
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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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