Resonance Raman Spectrum of Fe-AlPO4-5 Zeolite

	Resonance Raman Spectrum of Fe-AlPO4-5 Zeolite
	Sun Ke-Ju 1,2; Li Wei -Xue 1; Feng Zhao-Chi 1; Li Can 1
刊名	acta physico-chimica sinica
	2009-04-01
卷号	25 期号:4 页码:606-610
关键词	Density functional theory Fe-AlPO4-5 Resonance Raman spectroscopy
英文摘要	resonance raman spectrum results from the study of silica zeolites that contain transition metals by density functional theory (dft) calculations were extended successfully to an aluminum phosphate zeolite system. based on the study of the resonance raman spectrum of fe-zsm-5 and dft calculations of fe-alpo4-5, we predicted the presence of four vibrational bands at 1190, 1130, 1000-1050 and 600 cm(-1) in the resonance raman spectrum of fe-alpo4-5. experimentally those four bands were found at 1210, 1130, 1050, and 630 cm(-1) in the raman spectrum of fe-alpo4-5, excited by a 244 nm laser, and were assigned to the framework fe species. the resonance raman spectrum of fe-alpo4-5 is similar to that of the fe-zsm-5 zeolite since both zeolites have similar tetrahedrally coordinated fe species in the framework. however, the vibrational frequencies of fe-alpo4-5 are higher than those of fe-zsm-5 because of the higher force constant of oxygen in al-o-p than in si-o-si. furthermore, the effect of the electrostatic attraction between the po4 tetrahedron and the alo4 tetrahedron is found to be important to the vibrational frequencies.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	aluminophosphate molecular-sieves ; total-energy calculations ; augmented-wave method ; set model chemistry ; selective oxidation ; spectroscopy ; dynamics ; density ; transition ; catalysts
收录类别	SCI
语种	英语
WOS记录号	WOS:000265197400002
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/141618]
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning Prov, Peoples R China 2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Sun Ke-Ju,Li Wei -Xue,Feng Zhao-Chi,et al. Resonance Raman Spectrum of Fe-AlPO4-5 Zeolite[J]. acta physico-chimica sinica,2009,25(4):606-610.
APA	Sun Ke-Ju,Li Wei -Xue,Feng Zhao-Chi,&Li Can.(2009).Resonance Raman Spectrum of Fe-AlPO4-5 Zeolite.acta physico-chimica sinica,25(4),606-610.
MLA	Sun Ke-Ju,et al."Resonance Raman Spectrum of Fe-AlPO4-5 Zeolite".acta physico-chimica sinica 25.4(2009):606-610.