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First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis
Yang, Gang1,2; Guan, Jing1; Zhou, Lijun2; Liu, Xianchun1; Han, Xiuwen1; Bao, Xinhe1; Yang G(杨刚); Bao XH(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
2009-02-25
DOI10.1016/j.jphotochem.2008.12.010
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
关键词[WOS]DIRECT BENZENE HYDROXYLATION ; FE/ZSM-5 ZEOLITE ; O(P-3) ATOMS ; OXIDATION ; DENSITY ; DFT ; N2O ; FE ; DECOMPOSITION ; ADSORPTION
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.
语种英语
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WOS记录号WOS:000264408700007
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/103031
专题中国科学院大连化学物理研究所
通讯作者Yang G(杨刚); Bao XH(包信和)
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
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GB/T 7714
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.
APA Yang, Gang.,Guan, Jing.,Zhou, Lijun.,Liu, Xianchun.,Han, Xiuwen.,...&包信和.(2009).First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis.JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY,202(2-3),122-127.
MLA Yang, Gang,et al."First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis".JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY 202.2-3(2009):122-127.
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