Active site structure of NO decomposition on perovskite(-like) oxides: An investigation from experiment and density functional theory
文献类型：期刊论文
| 作者 | Zhu JJ ; Yang XG ; Xu XL ; Wei KM |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2007 |
| 卷号 | 111期号:3页码:1487-1490 |
| 关键词 | CATALYTIC-ACTIVITY AUTO EXHAUST CO OXIDATION MECHANISM MONOXIDE C3H8 |
| ISSN号 | 1932-7447 |
| 通讯作者 | zhu jj |
| 中文摘要 | active site structure for no decomposition carried out on perovskite-like oxides were discussed based on the n-2 yield measured from lasrni1-x,alxo4 with different b-site cations and from la2-ysrycuo4 with different crystal phases. results show that the active site contains two oxygen vacancies, two transition metals, and one lattice-oxygen, with the oxygen vacancy locating on the apex of mo6 octahedron, and the lattice oxygen locating between the two transition metals (i.e., m-o-m plane). density functional theory (dft) analysis to the structure shows that this new active site is the most active structure for no adsorbing, and hence, for no decomposition. the similar trend of the relative energies that are required for the formation of oxygen vacancies with f form (calculated from dft), the amount of oxygen vacancies, and the activities (n-2 yield) certifies this result further. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000245005400065 |
| 公开日期 | 2010-07-13 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/14021]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhu JJ,Yang XG,Xu XL,et al. Active site structure of NO decomposition on perovskite(-like) oxides: An investigation from experiment and density functional theory[J]. journal of physical chemistry c,2007,111(3):1487-1490. |
| APA | Zhu JJ,Yang XG,Xu XL,&Wei KM.(2007).Active site structure of NO decomposition on perovskite(-like) oxides: An investigation from experiment and density functional theory.journal of physical chemistry c,111(3),1487-1490. |
| MLA | Zhu JJ,et al."Active site structure of NO decomposition on perovskite(-like) oxides: An investigation from experiment and density functional theory".journal of physical chemistry c 111.3(2007):1487-1490. |
入库方式： OAI收割
来源：长春应用化学研究所
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