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题名: The Direct Hydroxylation of Benzene to Phenol Catalyzed by Fe-ZSM-5 Zeolite: A DFT and Hybrid MP2:DFT Calculation
作者: Yang, Zhiwei1;  Yang, Gang1, 2;  Liu, Xianchun3;  Han, Xiuwen3
关键词: Active site ;  Benzene hydroxylation ;  Density functional calculations ;  Dispersion interaction ;  Fe-ZSM-5 zeolite
刊名: CATALYSIS LETTERS
发表日期: 2013-03-01
DOI: 10.1007/s10562-012-0953-7
卷: 143, 期:3, 页:260-266
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The title reactions over Fe-III and Fe-II-ZSM-5 zeolites are divided into seven and six steps, wherein the M06L:B3LYP energy barriers of N2O decomposition to form active site, benzene activation to form C-O bond and proton transfer to form phenol are equal to 37.0, 13.7, 17.2 and 33.7, 3.0, 19.1 kcal mol(-1), respectively. The active site of Fe-III-ZSM-5 zeolite is geometrically distinct from smaller cluster models and requires conformational transitions before further reactions. The effects of basis sets on reaction energies are carefully investigated, confirming the reliability of default basis sets. The energy differences of MP2:B3LYP with M06L:B3LYP are mainly caused by those steps where adsorbents move significantly within zeolites. Adsorption of benzene is unfavorable in Fe-ZSM-5 zeolite, especially for the divalent state. This is caused by larger repulsive interactions with zeolite framework and will be greatly reduced when forming C-O bond. Adsorbents have nearly no migrations for proton-transfer steps to form phenol, wherein the energy barriers are consistent at these two levels.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  NITROUS-OXIDE DECOMPOSITION ;  EFFECTIVE CORE POTENTIALS ;  ACTIVE-SITES ;  FE/ZSM-5 ZEOLITE ;  FE-ZEOLITES ;  SELECTIVE OXIDATION ;  N2O DECOMPOSITION ;  ZSM-5 ZEOLITE ;  IRON SITES
语种: 英语
WOS记录号: WOS:000315413700005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137776
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.Northeast Forestry Univ, Minist Educ, Engn Res Ctr Forest Biopreparat, Harbin 150040, Peoples R China
2.Eindhoven Univ Technol, Dept Chem Engn & Chem, NL-5600 MB Eindhoven, Netherlands
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Zhiwei,Yang, Gang,Liu, Xianchun,et al. The Direct Hydroxylation of Benzene to Phenol Catalyzed by Fe-ZSM-5 Zeolite: A DFT and Hybrid MP2:DFT Calculation[J]. CATALYSIS LETTERS,2013,143(3):260-266.
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