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Framework Fe Ions in Fe-ZSM-5 Zeolite Studied by UV Resonance Raman Spectroscopy and Density Functional Theory Calculations
Sun, Keju1,2; Fan, Fengtao1,2; Xia, Haian1,2; Feng, Zhaochi1; Li, Wei-Xue1; Li, Can1; Li WX(李微雪); Li C(李灿); Li WX(李微雪); Li C(李灿)
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2008-10-16
ISSN1932-7447
DOI10.1021/jp802955s
112期:41页:16036-16041
收录类别SCI
文章类型Article
部门归属5
项目归属507,503
产权排名1;1
WOS标题词Science & Technology ; Physical Sciences ; Technology
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]INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; CO ADSORPTION ; BASIS-SET ; IRON ; TITANIUM ; TRANSITION ; OXIDATION ; CATALYSTS
英文摘要The transition metal containing zeolites show high selectivity and activity in many catalytic reactions under mild conditions; however, detailed characterization of transition metal site ions and the nature of the active sites remain elusive. Here, we present a study of the framework Fe ions in Fe-ZSM-5 zeolite via interplay between resonance Raman spectroscopy excited by 244 and 532 nm laser lines and density functional theory (DFT) calculations. Raman bands at 1165, 1115, 1005, and 516 cm(-1) from the framework iron ions in the framework of Fe-ZSM-5 were observed. On the basis of the DFT calculations, the bands at 1165, 1115, and 516 cm(-1) were attributed to v(0)(A(1)), v(1)(A(1)), and v(2)(A(1)) modes with totally symmetric vibration of FeO(4) tetrahedron in Fe-ZSM-5, originating from resonant enhanced Raman scattering, while the band at 1005 cm(-1) for V(6)(T(2)) was identified as a nontotally symmetric vibration of the FeO(4) tetrahedron from normal Raman scattering. The present work indicates that the resonance Raman bands at 500 and 1100 cm(-1) can be used as the spectral characteristics of the transition metal ions substituted in the framework of zeolites.
语种英语
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WOS记录号WOS:000259943300019
引用统计
被引频次:32[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/321008/100947
专题中国科学院大连化学物理研究所
通讯作者Li WX(李微雪); Li C(李灿); Li WX(李微雪); Li C(李灿)
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
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Sun, Keju,Fan, Fengtao,Xia, Haian,et al. Framework Fe Ions in Fe-ZSM-5 Zeolite Studied by UV Resonance Raman Spectroscopy and Density Functional Theory Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2008,112(41):16036-16041.
APA Sun, Keju.,Fan, Fengtao.,Xia, Haian.,Feng, Zhaochi.,Li, Wei-Xue.,...&李灿.(2008).Framework Fe Ions in Fe-ZSM-5 Zeolite Studied by UV Resonance Raman Spectroscopy and Density Functional Theory Calculations.JOURNAL OF PHYSICAL CHEMISTRY C,112(41),16036-16041.
MLA Sun, Keju,et al."Framework Fe Ions in Fe-ZSM-5 Zeolite Studied by UV Resonance Raman Spectroscopy and Density Functional Theory Calculations".JOURNAL OF PHYSICAL CHEMISTRY C 112.41(2008):16036-16041.
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