DFT Study of H2 Dissociation on MoxSy Clusters
Wang Wei;Zhao Xiaoguang;Li Huifeng;Zhou Han;Li Mingfeng
【期刊名称】《中国炼油与石油化工（英文版）》 【年(卷),期】2015(000)001
【摘要】A DFT study of H2 dissociation on a series of MoxSy 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 dififcult. Further-more, frontier orbital theory was used to analyze the dissociation mechanisms of these two pathways. It was found that the symmetry and energy gap of MoxSy’s HOMO and H2’s LUMO are the decisive factors in H2 activation. 【总页数】8页(16-23) 【关键词】
【作者】Wang Wei;Zhao Xiaoguang;Li Huifeng;Zhou Han;Li Mingfeng 【作者单位】SIN0PEC Research Institute of Petroleum Processing, Beijing 100083;SIN0PEC Research Institute of Petroleum Processing, Beijing 100083;SIN0PEC Research Institute of Petroleum Processing, Beijing 100083;SIN0PEC Research Institute of Petroleum Processing, Beijing 100083;SIN0PEC Research Institute of Petroleum Processing, Beijing 100083
DFT Study of H2 Dissociation on MoxSy Clusters
