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学科主题: 物理化学
题名: Stability of Extraframework Iron-Containing Complexes in ZSM-5 Zeolite
作者: Li, Guanna1, 2;  Pidko, Evgeny A.1;  van Santen, Rutger A.1;  Li, Can2;  Hensen, Emiel J. M.1
通讯作者: 李灿 ;  Emiel J. M. Hensen
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2013-01-10
DOI: 10.1021/jp310374k
卷: 117, 期:1, 页:413-426
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 5
项目归属: 503
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
资助者: 2,1
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The stability of oxygenated and hydroxylated iron complexes in Fe/ZSM-5 is studied by periodic DFT calculations. The reaction paths for the interconversion of various potential iron-containing complexes confined in the zeolite matrix are discussed. It is demonstrated that the distribution of mononuclear [FeO](+) species depends only slightly on the specific local zeolite environment. For all binuclear complexes considered, a notable preference for the location at the larger eight-membered ring gamma site in the sinusoidal channel is observed. Nevertheless, the formation of the mononuclear species [FeO](+) in realistic systems is very unlikely. Irrespective of their location inside the zeolite matrix, such species show a strong tendency toward self-organization into binuclear oxygen-bridged [Fe(mu-O)(2)Fe](2+) complexes. Using ab initio thermodynamic analysis of the stability of different Fe complexes in ZSM-5, it is demonstrated that two distinct extraframework cationic complexes can be present in the Fe/ZSM-5 catalyst, namely, [Fe-III(mu-O)(2)Fe-III](2+) and [Fe-II(mu-O)Fe-II](2+). The [Fe-II(mu-O)Fe-II](2+)complexes containing bivalent iron centers are mainly present in the Fe/ZSM-5 catalyst activated at low oxygen chemical potential and H2O-free conditions, whereas the formation of its Fe3+-containing counterpart [Fe-III(mu-O)(2)Fe-III](2+) is favored upon the high-temperature calcination in an O-2-rich environment.
关键词[WOS]: NITROUS-OXIDE DECOMPOSITION ;  OVER-EXCHANGED FE/ZSM5 ;  CHEMICAL-VAPOR-DEPOSITION ;  SELECTIVE CATALYTIC-REDUCTION ;  HIGH-TEMPERATURE TREATMENT ;  INITIO MOLECULAR-DYNAMICS ;  DENSITY-FUNCTIONAL THEORY ;  TOTAL-ENERGY CALCULATIONS ;  DIRECT N2O DECOMPOSITION ;  SITU XAFS SPECTROSCOPY
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000313220700054
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119227
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.Eindhoven Univ Technol, Inorgan Mat Chem Grp, NL-5600 MB Eindhoven, Netherlands
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian, Peoples R China

Recommended Citation:
Li, Guanna,Pidko, Evgeny A.,van Santen, Rutger A.,et al. Stability of Extraframework Iron-Containing Complexes in ZSM-5 Zeolite[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(1):413-426.
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