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Molecules 2013, 18(3), 3279-3291; doi:10.3390/molecules18033279

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

1, 1, 1, 1 and 2,*
1 College of Environmental and Energy Engineering, Beijing University of Technology, Beijing 100124, China 2 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.
Keywords: gold cluster; graphene; oxygen adsorption; density functional theory gold cluster; graphene; oxygen adsorption; density functional theory
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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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