期刊
CANADIAN JOURNAL OF CHEMISTRY
卷 94, 期 10, 页码 842-847出版社
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/cjc-2016-0360
关键词
acetylene hydrochlorination; Au-3 cluster; N-doping; graphene; DFT
资金
- National Natural Science Fundation of China (NSFC) [21363020]
- Science and Technology Fund Projects of Shihezi University [2014ZRKXJQ03]
Density functional theory (DFT) calculation was used to investigate the mechanism of Au-3 clusters, separately supported on pure graphene (Au-3/graphene) and one graphitic N-doped graphene (Au-3/N-graphene). These supported Au-3 clusters were used to catalyze acetylene hydrochlorination. Results show that the graphene supporter could obviously enhance the adsorption of reactants. Also, N-atom doping could broaden the energy gap between the HOMO of graphene and the LUMO of Au-3, leading to the significantly attenuated interaction between the Au-3 cluster and graphene by more than 19 kcal/mol (1 cal = 4.184 J). The two catalysts possessed extremely similar reaction mechanisms with activation energy values of 23.26 and 23.89 kcal/mol, respectively. The calculated activation barrier declined in the order of Au-3 < Au-3/N-graphene < Au-3/graphene, suggesting that Au-3/N-graphene could be a potential catalyst for acetylene hydrochlorination.
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