中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
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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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