甲烷在WO<SUB>4</SUB>中心活化的分子轨道研究

甲烷在[WO₄]中心活化的分子轨道研究

(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;

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...
- 密度泛函方法 /
- 活性中心结构 /
- 甲烷活化
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...
- density functional method /
- active sites /
- methane activation