First-principle studies on the exceptionally active triplet oxygen species in microporous zeolite materials: Reservation and catalysis
文献类型：期刊论文
| 作者 | Yang, Gang1,2; Guan, Jing1; Zhou, Lijun2; Liu, Xianchun1; Han, Xiuwen1; Bao, Xinhe1 |
| 刊名 | journal of photochemistry and photobiology a-chemistry
 |
| 出版日期 | 2009-02-25 |
| 卷号 | 202期号:2-3页码:122-127 |
| 关键词 | Density functional Methane oxidation Reservation Triplet oxygen species Zeolite catalysis |
| 产权排序 | 1;1 |
| 通讯作者 | 杨刚 ; 包信和 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000264408700007 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/103031]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 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,&Bao, Xinhe.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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