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		题名	作者	年代	出处	被引量
	1	DFT Study of H_2 Dissociation on Mo_xS_y Clusters显示文摘A DFT study of H2 dissociation on a series of Mo x S y clusters was performed, including homolytic and heterolytic dissociation. The preference for the two pathways on these models show much difference, as the Mo coordination number increases, the homolytic dissociation becomes easier, whereas the heterolytic dissociation becomes more difficult. Furthermore, frontier orbital theory was used to analyze the dissociation mechanisms of these two pathways. It was found that the symmetry and energy gap of Mo x S y's HOMO and H2's LUMO are the decisive factors in H2 activation.	Wang Wei Zhao Xiaoguang Li Huifeng Zhou Han Li Mingfeng	2015	China Petroleum Processing & Petrochemical Technology2015，17，1：	1

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