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Molecules 2013, 18(3), 3279-3291;

The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene

College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, China
College of Engineering, Peking University, Beijing 100871, China
Author to whom correspondence should be addressed.
Received: 21 December 2012 / Revised: 1 March 2013 / Accepted: 5 March 2013 / Published: 13 March 2013
(This article belongs to the Special Issue Computational Chemistry)
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By means of density functional theory, the adsorption properties of O2 molecule on both isolated and N-graphene supported gold clusters have been studied. The N-graphene is modeled by a C65NH22 cluster of finite size. The results indicate that the catalytic activity and the O2 adsorption energies of odd-numbered Au clusters are larger than those of adjacent even-numbered ones. The O2 molecule is in favor of bonding to the bridge sites of odd-numbered Au clusters, whereas for odd-numbered ones, the end-on adsorption mode is favored. The perpendicular adsorption orientation on N-graphene is preferred than the parallel one for Au2, Au3 and Au4 clusters, while for Au5, Au6 and Au7, the parallel ones are favored. When O2 is adsorbed on N-graphene supported Au clusters, the adsorption energies are largely increased compared with those on gas-phase ones. The increased adsorption energies would significantly facilitate the electron transfer from Au d-orbital to π* orbital of O2, which would further weakening the O–O bond and therefore enhancing the catalytic activity. The carbon atoms on N-graphene could anchor the clusters, which could make them more difficult to structural distortion, therefore enhance their stability. View Full-Text
Keywords: gold cluster; graphene; oxygen adsorption; density functional theory gold cluster; graphene; oxygen adsorption; density functional theory

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Chen, X.; Sun, S.; Li, F.; Wang, X.; Xia, D. The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene. Molecules 2013, 18, 3279-3291.

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