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题名: First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis
作者: Yang, Gang1, 2;  Guan, Jing1;  Zhou, Lijun2;  Liu, Xianchun1;  Han, Xiuwen1;  Bao, Xinhe1
通讯作者: 杨刚 ;  包信和
关键词: Density functional ;  Methane oxidation ;  Reservation ;  Triplet oxygen species ;  Zeolite catalysis
刊名: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
发表日期: 2009-02-25
DOI: 10.1016/j.jphotochem.2008.12.010
卷: 202, 期:2-3, 页:122-127
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: Density functional theory calculations were used to explore the reservation and catalytic properties of the exceptionally active triplet oxygen species in microporous ZSM-5 zeolite. It was found that the triplet oxygen species in H-form ZSM-5 zeolite can be reserved in the form of the more stable singlet oxygen species commonly found in solid-state materials, and moreover the single oxygen species is facile to be photolyzed into the triplet oxygen species without destructions to zeolite frameworks. It thus provides a route to store the triplet oxygen species ready for catalytic uses. On the contrary, the metal-exchanged ZSM-5 zeolites are proven to be unsuitable reservoirs to the triplet oxygen species due to the comparable instability of the singlet species. The activation barrier of methane hydroxylation catalyzed by the triplet oxygen species in H-form ZSM-5 zeolite was calculated to be 7.12 kcal mol(-1), which is much lower than that in Fe-exchanged ZSM-5 zeolite and will proceed at room temperature. Combined with the previous results, it was shown that the triplet oxygen species anchored by the isolated Bronsted acidic sites in H-form ZSM-5 zeolite are potentially excellent oxidants for varieties of important processes. (C) 2008 Elsevier B.V. All rights reserved.
关键词[WOS]: DIRECT BENZENE HYDROXYLATION ;  FE/ZSM-5 ZEOLITE ;  O(P-3) ATOMS ;  OXIDATION ;  DENSITY ;  DFT ;  N2O ;  FE ;  DECOMPOSITION ;  ADSORPTION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000264408700007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/103031
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 Catalysis, Dalian 116023, Peoples R China
2.NE Forestry Univ, Key Lab Forest Plant Ecol, Minist Educ, Harbin 150040, Peoples R China

Recommended Citation:
Yang, Gang,Guan, Jing,Zhou, Lijun,et al. First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis[J]. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,2009,202(2-3):122-127.
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