物理化学学报2001，Vol.17Issue(2)：111-115,5.
Mn-Na2WO4/SiO2催化剂表面活性中心结构的DFT研究
DFT Study on the Active Sites in Mn-Na2WO4/SiO2 Catalyst
陈宏善 1牛建中 2张兵 2李树本2
作者信息
- 1. 西北师范大学物理系；中科院兰州化学物理研究所,
- 2. 中科院兰州化学物理研究所,
- 折叠
摘要
Abstract
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 α -cristobalite 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.关键词
Mn-Na2WO4/SiO2,表面活性中心,DFT分类
化学化工引用本文复制引用
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):111-115,5.
