甲醇在催化剂MgO（100）面上吸附的量子化学研究  

A Quantum Chemical Study on the Adsorption of Methanol onto the Surface of Catalyst MgO(100)

作　　者：倪哲明[1] 吴念慈[1] 郑小明[1] 

机构地区：[1]杭州大学催化研究所,浙江工业大学基础部

出　　处：《分子催化》1995年第2期132-138,共7页Journal of Molecular Catalysis(China)

基　　金：国家自然科学基金;浙江省自然科学基金

摘　　要：本文用ＣＮＤＯ／２半经验量子化学计算方法对ＣＨ_３ＯＨ分子在（ＭｇＯ）_４（１００）面上的２８种可能的吸附态进行了优化计算，得到以ＣＨ_３ＯＨ分子中－ＣＨ_３取向吸附在（ＭｇＯ）_４（１００）面的Ｏ￣－原子上，且为重叠式构型最稳态。此构型中由于－ＣＨ_３上的三个氢原子形成结构适应的三氢正电集团与氧的静电作用的结果。从吸附态的能量及Ｍｕｌｌｉｋｅｎ集居数上分析得甲醇在ＭｇＯ催化剂上有利于形成ＣＨ_４和ＣＯ，这一结论与我们的实验结果颇为一致。The chemicsorption of CH_3OH on(MgO)_4(100)surface has been studied by semiempirical quantum chemical method (CNDO/2).According to the calculated results of 28 kinds of adsorption, the most stable orientation of the adsorbed CH_3OH is that the-CH_3 group points downward to the O atom of the MgO surface. This is the overlap configuration in the same plane.The result of the orientation is that there is the presence of a tri-hydrogen methyl group on the surface, The analyses of adsorption energy and Mulliken overlap population show that it is advantageous for the methanol to form CH_4 and CO on a MgO catalyst. This result by CNDO/2 calculation is in agreement with the experiment.

关 键 词：吸附 催化剂 氧化镁 甲醇 量子化学 

分 类 号：O643.36[理学—物理化学] O623.411[理学—化学]