| 乙烷在 ( M g O ), 2簇 ( 1 0 0 ) 面 的离解吸附的理论研究` |
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| 引用本文： | 倪哲明,吴念慈.乙烷在 ( M g O ), 2簇 ( 1 0 0 ) 面 的离解吸附的理论研究`[J].浙江大学学报(理学版),1995,22(3):291-297. |
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| 作者姓名： | 倪哲明 吴念慈 |
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| 作者单位： | 浙江工业大学基础部!杭州.310032(倪哲明)，杭州大学化学系!310028(吴念慈，郑小明) |
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| 基金项目： | 国家自然科学基金，浙江省科学基金资助项目 |
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| 摘 要： | 本文用CNDU/2计算方法，对乙烷分子在(MgU>,2簇(loo)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Mg0中的U一对烷烃脱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Mg0上脱氢的反应途径，再一次证实了分子中集团理论的存在.
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| 关 键 词： | 催化剂 乙烷 CNDO／2法 氧化锰 吸附 |
A Theoretical Study on Dissciation Adsorption of Ethane over of Catalyst (MgO)_(12)(100) |
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| Ni Zheming Wu Nianci Zheng Xiaoming.A Theoretical Study on Dissciation Adsorption of Ethane over of Catalyst (MgO)_(12)(100)[J].Journal of Zhejiang University(Sciences Edition),1995,22(3):291-297. |
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| Authors: | Ni Zheming Wu Nianci Zheng Xiaoming |
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| Abstract: | 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. |
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| Keywords: | CNDO/2 ethare adsorption MgO catalyst jtrihydrogen group |
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