DFT Study of H_2 Dissociation on Mo_xS_y Clusters

查看全文 作　　者：Wang [1]Wei;Zhao [1]Xiaoguang;Li [1]Huifeng;Zhou [1]Han;Li [1]Mingfeng

机构地区：[1]SINOPEC Research Institute of Petroleum Processing

出　　处：《China Petroleum Processing & Petrochemical Technology》索引2015年第17卷第1期,共8页

基　　金：the funding by the State Key Project (Grant Nos. 2012CB224802 and 2012BAE05B03);by the Technology Development Project of SINOPEC (S112101) 摘　　要：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. 关键词：H2 DISSOCIATION MOS2 FRONTIER ORBITAL theory

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DFT Study of H_2 Dissociation on Mo_xS_y Clusters

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