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题名: Active Sites in Fe/ZSM-5 Zeolite
作者: Yang, Gang1, 2;  Guan, Jing1;  Zhou, Lijun2;  Han, Xiuwen1;  Bao, Xinhe1
关键词: Active sites ;  Fe/ZSM-5 zeolite ;  Theoretical calculations ;  H(2) pretreatment ;  N(2)O decomposition
刊名: CATALYSIS SURVEYS FROM ASIA
发表日期: 2010-06-01
DOI: 10.1007/s10563-010-9090-8
卷: 14, 期:2, 页:85-94
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: Fe/ZSM-5 zeolite has shown great potential in the selective oxidations of hydrocarbons such as methane and benzene. The various competing active sites of Fe/ZSM-5 zeolite are reviewed, including the mono-iron, oxygen-bridged [Fe, X] (X = Fe, Al) and peroxide species; in addition, the influences of H(2) pretreatment are considered. For the mono-iron species, the H(2) molecules are chemisorbed on the Fe(III) sites via the eta(2)-binding mode. Both high- and low-spin Fe(III) ions play an important role during the H(2) reduction process whereas the former predominates in the N(2)O decomposition process. As the calculated energy barriers indicate, the Fe(III) ions are facile to be reduced by H(2) pretreatment and therefore the active site of the mono-iron species should be in the FeO(OH) form. Instead, the oxygen-bridged [Fe, X] and peroxide species remain stable by H(2) pretreatment. The suitable oxygen-bridged [Fe, X] structures are screened out by comparisons with the experimental data and energy considerations from computational aspects. The geometries are in good agreement with the experimental data; meanwhile, it provides sound explanations to the distribution of the iron valence states, the thermodynamic facilitation of the "alfa-oxygen" generation by the introduction of extra-lattice Al ions as well as the shift of the Fe-Fe distances from ca. 3.06 to 2.53 . The superoxide species exists in Fe/ZSM-5 zeolite but not with the presence of extra-lattice Al ions. As the temperature increases, it gradually converts into the peroxide species and probably is the precursor of the peroxide species, one of the competing active sites in Fe/ZSM-5 zeolite. The clarification of active sites lays a solid foundation on the understanding of the catalytic processes and improvement of the Fe/ZSM-5 catalyst, one of the promising candidates to meet the industry challenges.
关键词[WOS]: DIRECT BENZENE HYDROXYLATION ;  NITROUS-OXIDE DECOMPOSITION ;  X-RAY-ABSORPTION ;  SELECTIVE OXIDATION ;  N2O DECOMPOSITION ;  FE-ZSM-5 ZEOLITE ;  THEORETICAL APPROACH ;  BOND ACTIVATION ;  ZSM-5 ZEOLITE ;  NOX REDUCTION
语种: 英语
WOS记录号: WOS:000278178600004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141703
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, State Key Lab Catalysis, Dalian Inst Chem Phys, 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. Active Sites in Fe/ZSM-5 Zeolite[J]. CATALYSIS SURVEYS FROM ASIA,2010,14(2):85-94.
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