A first-principles study of the structure, electronic properties, and oxygen binding of FeO/Pt(111) and FeO2/Pt(111)

doi:10.1016/S1872-2067(12)60580-4

Abstract

Abstract:

The ultrathin oxide films of bilayer FeO and trilayer FeO₂ superstructures on Pt(111) with periodicity of (√84×√84)R10.9° are studied in detail by density functional theory, and the corresponding structural properties, electronic properties, and oxygen activities in different domains (FCC, HCP, and TOP) are calculated. It is found that for both superstructures, the in-plane lattice constants slightly increase in the order FCC < HCP < TOP. The calculated order of the surface corrugation (O-Fe rumpling) is FCC > HCP > TOP for FeO/Pt(111), and FCC > TOP > HCP for FeO₂/Pt(111). The surface electrostatic potentials and the binding energies of the surface oxygen atoms are found to follow the same order as the surface corrugation. There is net charge transfer from the supported FeO film to the Pt substrate for FeO/Pt(111), and the calculated oxidation state of iron is +2.36. In contrast, for FeO₂/Pt(111), there is charge transfer from the Pt substrate to the supported FeO₂ film, and the calculated oxidation state of iron is +2.95 (ferric state). Compared with Pt(111), the change of the surface work function of FeO/Pt(111) is negligible, while it is 1.24 eV for FeO₂/Pt(111). The role of the surface dipole of the supported oxide film and the charge transfer of the ultrathin oxide film are discussed.

Key words: Ultra thin oxide film, Superstructure, Corrugation, Charge transfer, Work function

SUN Dapeng, LI Weixue. A first-principles study of the structure, electronic properties, and oxygen binding of FeO/Pt(111) and FeO₂/Pt(111)[J]. Chinese Journal of Catalysis, 2013, 34(5): 973-978.

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A first-principles study of the structure, electronic properties, and oxygen binding of FeO/Pt(111) and FeO₂/Pt(111)

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