Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/85999
Type: Artigo
Title: Adsorption of Pd, Pt, Cu, Ag, and Au monomers on NiAl(110) surface: a comparative study from DFT calculations
Author: San-Miguel, M. A.
Amorim, E. P. M.
Silva, E. Z. da
Abstract: 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. Consequently, for metals with similar electronegativity as Ni (Ag and Cu), this polarization effect becomes more significant and leads to larger negative work function changes, but the charge transferred is small. © 2013 American Chemical Society.
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. Consequently, for metals with similar electronegativity as Ni (Ag and Cu), this polarization effect becomes more significant and leads to larger negative work function changes, but the charge transferred is small.
Subject: Dinâmica molecular
Oxidação
Metanol
Átomos
Absorção química
Country: Estados Unidos
Editor: American Chemical Society
Citation: Journal Of Physical Chemistry A. American Chemical Society, v. 118, n. 31, p. 5748 - 5755, 2014.
Rights: fechado
Identifier DOI: 10.1021/jp405877k
Address: https://pubs.acs.org/doi/10.1021/jp405877k
Date Issue: 2014
Appears in Collections:IFGW - Artigos e Outros Documentos

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