| 量子化学研究NO在铜负载金红石表面降解反应 |
| |
| 引用本文： | 谭凯,林梦海,王南钦,张乾二. 量子化学研究NO在铜负载金红石表面降解反应[J]. 中国化学, 2005, 23(11): 1479-1482. DOI: 10.1002/cjoc.200591479 |
| |
| 作者姓名： | 谭凯 林梦海 王南钦 张乾二 |
| |
| 作者单位： | Department of Chemistry, University of Xiamen, Xiamen, Fujian 361005, China |
| |
| 基金项目： | Project supported by the National Natural Sciences Foundation of China （Nos. 90206038 and 20373053） |
| |
| 摘 要： | 应用密度泛函方法结合嵌入簇模型对NO在铜负载金红石表面的吸附与降解进行了研究，计算结果表明NO分子解离以氧端吸附形成N2O中间体然后解离N2和 O2.过程，另一条途径为NO双分子直接解离。通过能量学计算揭示了生成N2O中间体对降解NO更为有利。
|
| 关 键 词： | 硝酸 金红石 铜 量子化学 DFT |
| 收稿时间： | 2005-04-30 |
| 修稿时间： | 2005-04-302005-07-15 |
Reduction of Nitric Oxide over Rutile‐supported Cu Surfaces: A Quantum Chemical Study |
| |
| TAN,;Kai;LIN,;Meng-Hai;WANG,;Nan-Qin;ZHANG,;Qian-Er. Reduction of Nitric Oxide over Rutile‐supported Cu Surfaces: A Quantum Chemical Study[J]. Chinese Journal of Chemistry, 2005, 23(11): 1479-1482. DOI: 10.1002/cjoc.200591479 |
| |
| Authors: | TAN, Kai LIN, Meng-Hai WANG, Nan-Qin ZHANG, Qian-Er |
| |
| Abstract: | The adsorption and decomposition of NO on the stoichiometric rutile-supported Cu surfaces have been studied by means of density functional calculations with an embedded cluster model. The calculation results indicate that NO is favorably adsorbed as O-down and could easily attach another NO molecule to form N2O intermediate or directly be dissociated into N2 and O2. On the basis of the calculated energetics, possible mechanism of NO decomposition reaction has been proposed. |
| |
| Keywords: | DFT Cu/TiO2 embedded cluster model |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国化学》浏览原始摘要信息 |
|
点击此处可从《中国化学》下载全文 |
|
