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题名: Peroxo and superoxo anions: A DFT study on Fe/ZSM-5 zeolite
作者: Yang, Gang;  Zhou, Lijun;  Liu, Xianchun;  Han, Xiuwen;  Bao, Xinhe
通讯作者: 杨刚 ;  包信和
关键词: active site ;  density functional ;  peroxide ;  superoxide ;  Fe/ZSM-5 zeolite
刊名: CATALYSIS COMMUNICATIONS
发表日期: 2007-12-01
DOI: 10.1016/j.catcom.2007.03.017
卷: 8, 期:12, 页:1981-1984
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 502
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Metal peroxide species are the active sites in lots of solid-state and enzyme catalytic systems. With density functional calculations, the configurations of peroxide and superoxide anions in Fe/ZSM-5 zeolite were first resolved. The presence of superoxide anion was validated, which is less stabilized than the peroxide anion, especially at higher temperatures. It acts as the precursor to the active peroxide anion. Raman frequencies of these two species were analyzed considering O-18/O-16 isotope effects. The present results are in fine agreement with previous theoretical and experimental results. (c) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: RAMAN CHARACTERIZATION ;  MAGNESIUM-OXIDE ;  NOX REDUCTION ;  NITRIC-OXIDE ;  ACTIVE-SITES ;  FE ;  DECOMPOSITION ;  OXYGEN ;  ACTIVATION ;  ADSORPTION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000251208900024
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99227
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalys, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Gang,Zhou, Lijun,Liu, Xianchun,et al. Peroxo and superoxo anions: A DFT study on Fe/ZSM-5 zeolite[J]. CATALYSIS COMMUNICATIONS,2007,8(12):1981-1984.
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