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• W2039048668 endingPage "920" @default.
• W2039048668 startingPage "912" @default.
• W2039048668 abstract "Density functional theory is used to study surface atomic distributions on slabs of PtCo and Pt3Co overall compositions, as well as water molecule adsorption on PtCo(1 1 1) and Pt-skin structures. Pt-rich surfaces are energetically favored under vacuum in the PtCo and Pt3Co alloys. The adsorption trend on the studied structures agrees with the d-band model, with stronger adsorption at higher surface Co composition. The most stable adsorption site for a water molecule on PtCo surfaces is on top of Co atoms, with the dipole vector parallel to the surface. This water/surface interaction is as strong as that of water molecule on Pt(1 1 1), whereas bonding to Pt-skin monolayers is found much weaker than that on Pt(1 1 1). It is found that water interacts mainly through its 1b1 and 3a1 orbitals with d orbitals of the Pt(1 1 1), PtCo(1 1 1) and Pt-skin surface atoms. Compared to the sum of the electron densities of the separated systems, the electron density of the water/surface gets depleted along O–Pt on Pt-skin surfaces while it becomes richer in the O–Co bonding region of PtCo." @default.
• W2039048668 created "2016-06-24" @default.
• W2039048668 creator A5010033097 @default.
• W2039048668 creator A5026445123 @default.
• W2039048668 date "2009-03-01" @default.
• W2039048668 modified "2023-09-25" @default.
• W2039048668 title "Surface atomic distribution and water adsorption on Pt–Co alloys" @default.
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• W2039048668 doi "https://doi.org/10.1016/j.susc.2009.02.004" @default.
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