Artículos de revistas
Adsorption Of Pd, Pt, Cu, Ag, And Au Monomers On Nial(110) Surface: A Comparative Study From Dft Calculations
Registro en:
Journal Of Physical Chemistry A. American Chemical Society, v. 118, n. 31, p. 5748 - 5755, 2014.
10895639
10.1021/jp405877k
2-s2.0-84903754926
Autor
San-Miguel M.A.
Amorim E.P.M.
Da Silva E.Z.
Institución
Resumen
First principles calculations based on periodic density functional theory (DFT) have been used to investigate the structural, energetic and electronic properties of different transition metal atoms (Pd, Pt, Cu, Ag, and Au) on the NiAl(110) surface at low coverages (0.08 and 0.25 monolayer). All adatoms prefer to adsorb on 4-fold coordinated sites interacting with two Al and two Ni atoms and forming polar and covalent bonds, respectively. The calculated negative work function changes are explained by the effect of positive surface image created after adsorption, which induces the polarization of the negatively charged adsorbates. 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