| 甲烷在[WO4]中心活化的分子轨道研究 |
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| 引用本文： | 陈宏善,李树本,牛建中. 甲烷在[WO4]中心活化的分子轨道研究[J]. 原子核物理评论, 2002, 19(2): 209-212. DOI: 10.11804/NuclPhysRev.19.02.209 |
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| 作者姓名： | 陈宏善 李树本 牛建中 |
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| 作者单位： | 1西北师范大学物理系2中国科学院兰州化学物理研究所; 羰基合成与选择氧化国家重点实验室; |
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| 基金项目： | 国家重大基础研究专项经费资助;甘肃省自然科学基金资助项目 |
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| 摘 要： | 利用密度泛函方法研究了Mn -Na2 WO4 /SiO2 催化剂表面的活性中心结构 .对不同活性中心电子结构的分析表明 ,以单个桥氧担载的四面体 [WO4 ]是最可能的甲烷活化中心 ;计算所得活化能为 6 7kJ/mol. By using ab initio DFT method, the metal species formed over the silica surface on Na-W-Mn/SiO 2are optimized, the electronic structure of the catalyst and the activation process of methane is studied. The silica support in the catalyst exists as α-cristobalite and its (111) face exposes preferentially to the surface. Over the surface of α-cristobalite, tungsten existed as monografted tetrahedral at the optimal loading amount, and manganese exists in monografted sites or oxide clusters...
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| 关 键 词： | 密度泛函方法 活性中心结构 甲烷活化 |
| 文章编号： | 1007-4627(2002)02-0209-04 |
| 收稿时间： | 1900-01-01 |
| 修稿时间： | 2002-03-20 |
An MO Study on Methane Activation over Tetrahedral |
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| Affiliation: | (1 Department of Physics; Northwest Normal University; Lanzhou 730070; China; 2 State Key Laboratory for Oxo Synthesis and Selective Oxidation; Lanzhou Institute of Chemical Physics; Chinese Acade; |
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| Abstract: | By using ab initio DFT method, the metal species formed over the silica surface on Na-W-Mn/SiO 2are optimized, the electronic structure of the catalyst and the activation process of methane is studied. The silica support in the catalyst exists as α-cristobalite and its (111) face exposes preferentially to the surface. Over the surface of α-cristobalite, tungsten existed as monografted tetrahedral at the optimal loading amount, and manganese exists in monografted sites or oxide clusters... |
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