乙烷在(MgO)_(12)簇(100)面的离解吸附的理论研究  

A Theoretical Study on Dissciation Adsorption of Ethane over of Catalyst (MgO)_(12)(100)

作　　者：倪哲明[1] 吴念慈[2] 郑小明[2] 

机构地区：[1]浙江工业大学基础部,杭州310032 [2]杭州大学化学系,310028

出　　处：《杭州大学学报（自然科学版）》1995年第3期291-297,共7页Journal of Hangzhou University Natural Science Edition

基　　金：国家自然科学基金;浙江省科学基金资助项目

摘　　要：本文用CNDO/2计算方法,对乙烷分子在(MgO)_(12).簇(100)面上的28种吸附方式进行了计算,得到最稳定态的吸附构型.从理论计算中得出MgO中的O-(-)对烷烃脱H具有活化作用.通过计算自然得出一条较为合理的乙烷在MgO上脱氢的反应途径,再一次证实了分子中集团理论的存在.The chemisorption of C2H6 on (MgO)12 cluster (100) surface has been studied by semiempirical quantum chemical method (CNDO/2). A cooding to 28 kinds adsorpic calculated, the most stability is obtaied. It was tested from theoretical calculation that O- in the Mg activation adsorption point to dehydrogenation of ethane, supporting the same conclusion from ent by Zheng Xiaoming et al.One probably reaction channel is naturally obtained by theroy calcu. was terted one's again there is methly trihydrogen group.

关 键 词：催化剂 乙烷 CNDO/2法 氧化锰 吸附 

分 类 号：O623.11[理学—有机化学] O643.36[理学—化学]