| Mn-Na2WO4/SiO2催化剂表面活性中心结构的DFT研究 |
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| 引用本文： | 陈宏善,牛建中,张兵,李树本.Mn-Na2WO4/SiO2催化剂表面活性中心结构的DFT研究[J].物理化学学报,2001,17(2):111-115. |
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| 作者姓名： | 陈宏善 牛建中 张兵 李树本 |
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| 作者单位： | Department of Physics ,Northwest Normal University,Lanzhou 730070; State Key Laboratory for Oxo Synthesis and Selective Oxidation,Lanzhou Institute of Chemical Physics,Lanzhou 730000 |
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| 基金项目： | 国家重大基础研究专项经费资助及甘肃省教委资助项目 |
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| 摘 要： | Mn Na2WO4/SiO2 is one of the best catalysts for oxidative coupling of methane.To investigate the nature of active centers and the reaction mechanism,the structure of possible metal sites formed by tungsten and manganese over the silica surface were studied using molecular simulation method and ab initio DFT calculations.Silica support exists in the catalyst as 岐瞔ristobalite and its (111) face exposes preferentially to the surface.The calculated results show that tungsten interacts with the silica surface by three or one bridge oxygen atoms to form tetrahedral WO4],and manganese interacts with single bridge oxygen to form dispersed MnO4] or exists as oxide clusters.The nature of the molecular orbitals and the electronic structure suggest that the tetrahedral WO4] site with single bridge oxygen is the most probable active center responsible for methane activation.
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| 关 键 词： | Mn-Na2WO4/SiO2 表面活性中心 DFT |
| 收稿时间： | 2000-05-09 |
| 修稿时间： | 2000年5月9日 |
DFT Study on the Active
Sites in Mn-Na2WO4/SiO2 Catalyst |
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| Chen Hong-Shan.DFT Study on the Active
Sites in Mn-Na2WO4/SiO2 Catalyst[J].Acta Physico-Chimica Sinica,2001,17(2):111-115. |
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| Authors: | Chen Hong-Shan |
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| Affiliation: | Department of Physics ,Northwest Normal University,Lanzhou 730070; State Key Laboratory for Oxo Synthesis and Selective Oxidation,Lanzhou Institute of Chemical Physics,Lanzhou 730000 |
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| Abstract: | |
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| Keywords: | 2WO4/SiO2' ') Mn-Na2WO4/SiO2" target="_blank">">Mn-Na2WO4/SiO2 Active sites DFT |
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