期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3657833
关键词
adsorption; density functional theory; dissociation; ferromagnetic materials; interstitials; metal clusters; Monte Carlo methods; palladium; potential energy surfaces; sintering; stoichiometry; surface magnetism; surface states; titanium compounds; vacancies (crystal)
资金
- ACS [51052-DNI6]
- Department of Energy's Office of Biological and Environmental Research
We report on the structure and adsorption properties of Pd-n (n = 1-4) clusters supported on the rutile TiO2 (110) surfaces with the possible presence of a surface oxygen vacancy or a subsurface Ti-interstitial atom. As predicted by the density functional theory, small Pd clusters prefer to bind to the stoichiometric titania surface or at sites near subsurface Ti-interstitial atoms. The adsorption of Pd clusters changes the electronic structure of the underlying surface. For the surface with an oxygen vacancy, the charge localization and ferromagnetic spin states are found to be largely attenuated owing to the adsorption of Pd clusters. The potential energy surfaces of the Pd monomer on different types of surfaces are also reported. The process of sintering is then simulated via the Metropolis Monte Carlo method. The presence of oxygen vacancy likely leads to the dissociation of Pd clusters. On the stoichiometric surface or surface with Ti-interstitial atom, the Pd monomers tend to sinter into larger clusters, whereas the Pd dimer, trimer, and tetramer appear to be relatively stable below 600 K. This result agrees with the standard sintering model of transition metal clusters and experimental observations. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3657833]
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