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学科主题物理化学
Stability of Extraframework Iron-Containing Complexes in ZSM-5 Zeolite
Li, Guanna1,2; Pidko, Evgeny A.1; van Santen, Rutger A.1; Li, Can2; Hensen, Emiel J. M.1; Li C(李灿); Emiel J. M. Hensen
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2013-01-10
DOI10.1021/jp310374k
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
资助者2,1 ; 2,1 ; 2,1 ; 2,1
类目[WOS]Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
研究领域[WOS]Chemistry ; Science & Technology - Other Topics ; Materials Science
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
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.
语种英语
资助者2,1 ; 2,1 ; 2,1 ; 2,1
原文出处查看原文
WOS记录号WOS:000313220700054
引用统计
被引频次:28[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/321008/119227
专题中国科学院大连化学物理研究所
通讯作者Li C(李灿); Emiel J. M. Hensen
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
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GB/T 7714
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.
APA Li, Guanna.,Pidko, Evgeny A..,van Santen, Rutger A..,Li, Can.,Hensen, Emiel J. M..,...&Emiel J. M. Hensen.(2013).Stability of Extraframework Iron-Containing Complexes in ZSM-5 Zeolite.JOURNAL OF PHYSICAL CHEMISTRY C,117(1),413-426.
MLA Li, Guanna,et al."Stability of Extraframework Iron-Containing Complexes in ZSM-5 Zeolite".JOURNAL OF PHYSICAL CHEMISTRY C 117.1(2013):413-426.
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