硫化钼催化剂边缘结构的研究进展  

Edge Structures of Molybdenum-based Sulfide Catalyst

作　　者：祁兴国[1] 董群[1] 马守波[2] 赵法军[1] 孙艳萍[1] 

机构地区：[1]大庆石油学院,大庆163318 [2]北京服装学院,北京100029

出　　处：《化工进展》2004年第12期1291-1295,共5页Chemical Industry and Engineering Progress

摘　　要：概述了加氢催化剂MoS2 结构的理论研究结果 ,描述了MoS2 边缘结构的稳定性、边缘平衡S覆盖度、空位形成机理、助剂原子的位置以及Co、Ni助剂对MoS2 边缘结构 (如边缘S键能、平衡S覆盖度和配位不饱和空位等 )的影响 ,从理论上揭示了催化剂的活性与结构的关系和助效应的原因 ,并给出在加氢脱硫反应中 ,当n(Co) (Ni) /n[Co(Ni) +Mo]=0 3～ 0 5时 ,催化剂的加氢脱硫活性有最大值 ,而当助剂量进一步增加时 。The highlights of theoretical results regarding the structures of molybdenumbased hydrotreating catalysts are presented. The stability of the edge structures of MoS 2, the equilibrium sulfur coverage and the mechanism of the creation of vacancies on the stable MoS 2 edge surface are introduced. The effects of promoters(Co and Ni)on MoS 2 edge structures are also involved. Theoretical calculations have brought about many insights into the structures of sulfide catalysts that are not achievable by experiments. The relation of the activity to the structures of the catalyst and the origin of the promotional effect are revealed in theory. The theoretical explanation to which HDS activity has the maximum with the increase of the content of Co or Ni is obtained.

关 键 词：MOS2 CO NI 边缘结构 HDS DFT 

分 类 号：O643[理学—物理化学]