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• W1994010108 endingPage "11603" @default.
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• W1994010108 abstract "The catalytic properties toward CO combustion of an encapsulated cluster, V@Au12-, have been explored by means of plane-wave pseudopotential density-functional theory calculations. Single adsorption of both O2 and CO as well as coadsorption have been considered. The adsorption energy for the O2 molecule is about 0.3−0.4 eV which limits its use to low temperatures. However, in contrast to what happens for pure gold clusters, this system shows a remarkable capacity to bind a high number of oxygen molecules. Moreover, its icosahedral cluster is able to bind 12 CO molecules, since all of the gold atoms are available.The bond between the metal cluster and the oxygen molecule mainly arises from a charge transfer from the metal toward the πg antibonding O2 orbitals, while in the case of CO molecule, the classical σ-donation π-back-donation mechanism is observed. Finally, no coadsorption effects are found when both molecules are adsorbed, the interaction properties between the cluster and the substrates remain basically unaltered." @default.
• W1994010108 created "2016-06-24" @default.
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• W1994010108 creator A5058865725 @default.
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• W1994010108 date "2006-05-19" @default.
• W1994010108 modified "2023-10-01" @default.
• W1994010108 title "V@Au₁₂^-: An Improved Novel Catalyst for CO Oxidation?" @default.
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• W1994010108 doi "https://doi.org/10.1021/jp057322f" @default.
• W1994010108 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16771437" @default.
• W1994010108 hasPublicationYear "2006" @default.
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