Oxidation of small gas phase Pd clusters: A density functional study
نویسندگان
چکیده
The adsorption sites of O2 on neutral PdN clusters (N = 1–4) were studied using spin density functional theory. Only for Pd1O2 molecular adsorption is found to be favorable. For Pd2–4O2 dissociative adsorption with the oxygen sitting on Pd bridge sites is preferred. Most Pd clusters remain in the same high spin states found for pure gas phase Pd clusters. Only the ground state of Pd4O2 increase its spin from a triplet to a quintet state. For molecular adsorption the O–O bond gets activated to a superoxo-like state. 2005 Elsevier B.V. All rights reserved. PACS: 36.40.Cg; 36.40.Mr; 36.40.Jn
منابع مشابه
Theoretical Study of OH Adsorption on PdxCu3-x (x = 0-3) Nano Clusters
Adsorption of OH on the PdxCu3-x(x=0-3) small clusters is investigated by density functional theory calculations. It is found that OH adsorbs in three possible modes including on top, bridge and hollow sites while the structures where OH bridges between two atoms are the most stable structures. The Pd-Pd, Pd-Cu and Cu-Cu equilibrium distances for most of the systems...
متن کاملSize-dependent self-limiting oxidation of free palladium clusters.
Temperature-dependent gas phase ion trap experiments performed under multicollision conditions reveal a strongly size-dependent reactivity of Pd(x)(+) (x = 2-7) in the reaction with molecular oxygen. Yet, a particular stability and resistance to further oxidation is generally observed for reaction products with two oxygen molecules, Pd(x)O4(+). Complementary first-principles density functional ...
متن کاملCO Oxidation on the Pd(111) Surface
Under technologically relevant oxygen-rich conditions, the reaction mechanism of CO oxidation over transition metals can be complicated by the formation of oxides. Questions of whether the active surface for CO oxidation is a pristine metal, a surface oxide, or a bulk oxide is still under active debate. In this study, density functional theory calculations are used to model CO oxidation on the ...
متن کاملInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
متن کاملInvestigation of structural and electronic properties of small Au n Cu m (n+m≤5) nano-clusters for Oxygen adsorption
In this study, the structures, the IR spectroscopy, and the electronic properties of AunCum (n+m≤5) bimetallic clusters were studied and compared with those of pure gold and copper clusters using the generalized gradient approximation (GGA) and exchange correlation density functional theory (DFT). The study of an O2-AunCum system is important to identify the promotion effects of each of the two...
متن کامل