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

doi:10.3390/molecules18033279

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	The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene
	Chen, Xin ; Sun, Shaorui ; Li, Fan ; Wang, Xiayan ; Xia, Dingguo
刊名	molecules
	2013
关键词	gold cluster graphene oxygen adsorption density functional theory CATALYTIC CO OXIDATION ROOM-TEMPERATURE MOLECULAR-OXYGEN BERRYS PHASE AU CLUSTERS ADSORPTION O-2 GAS COADSORPTION SIMULATION
DOI	10.3390/molecules18033279
英文摘要	By means of density functional theory, the adsorption properties of O-2 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 O-2 adsorption energies of odd-numbered Au clusters are larger than those of adjacent even-numbered ones. The O-2 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 Au-2, Au-3 and Au-4 clusters, while for Au-5, Au-6 and Au-7, the parallel ones are favored. When O-2 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 pi* orbital of O-2, 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.; Chemistry, Organic; SCI(E); 2; ARTICLE; 3; 3279-3291; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/392046]
专题	工学院
推荐引用方式 GB/T 7714	Chen, Xin,Sun, Shaorui,Li, Fan,et al. The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene[J]. molecules,2013.
APA	Chen, Xin,Sun, Shaorui,Li, Fan,Wang, Xiayan,&Xia, Dingguo.(2013).The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene.molecules.
MLA	Chen, Xin,et al."The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene".molecules (2013).