Stability of Extraframework Iron-Containing Complexes in ZSM-5 Zeolite
文献类型：期刊论文
| 作者 | Li, Guanna1,2; Pidko, Evgeny A.1; van Santen, Rutger A.1; Li, Can2; Hensen, Emiel J. M.1 |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2013-01-10 |
| 卷号 | 117期号:1页码:413-426 |
| 产权排序 | 待补充 |
| 通讯作者 | 李灿 ; emiel j. m. hensen |
| 合作状况 | 英 |
| 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. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 物理化学 |
| 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 |
| 收录类别 | SCI |
| 资助信息 | 2，1 |
| 原文出处 | 426 |
| 语种 | 英语 |
| WOS记录号 | WOS:000313220700054 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119227]  |
| 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.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 |
| 推荐引用方式 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..(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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