DFT Study of H_2 Dissociation on Mo_xS_y Clusters

作     者：Wang Wei Zhao Xiaoguang Li Huifeng Zhou Han Li Mingfeng 

作者机构：SINOPEC Research Institute of Petroleum Processing 

出 版 物：《China Petroleum Processing & Petrochemical Technology》 (中国炼油与石油化工（英文版）)

年 卷 期：2015年第17卷第1期

页      面：16-23页

核心收录：

学科分类：0820[工学-石油与天然气工程] 0821[工学-纺织科学与工程] 0808[工学-电气工程] 0817[工学-化学工程与技术] 08[工学] 0807[工学-动力工程及工程热物理] 0827[工学-核科学与技术] 0703[理学-化学] 0802[工学-机械工程] 082002[工学-油气田开发工程] 0702[理学-物理学] 0801[工学-力学（可授工学、理学学位）] 

基　　金：the funding by the State Key Project (Grant Nos. 2012CB224802 and 2012BAE05B03) by the Technology Development Project of SINOPEC (S112101) 

主　　题：H2 dissociation MoS2 Frontier orbital theory 

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.