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

文献情報

出版日 2007-03-07

DOI 10.1039/B700526A

インパクトファクター 3.676

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要旨

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].

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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