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题名: A DFT study of adsorption hydrogen on the Li-FAU zeolite
作者: Kang, Lihua1;  Deng, Weiqiao2;  Han, Keli1;  Zhang, Tao3;  Liu, Zhongmin3
关键词: DFT ;  hydrogen adsorption ;  zeolite ;  FAU
刊名: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
发表日期: 2008
DOI: 10.1016/j.ijhydene.2007.08.027
卷: 33, 期:1, 页:105-110
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Electrochemistry ;  Energy & Fuels
研究领域[WOS]: Chemistry ;  Electrochemistry ;  Energy & Fuels
英文摘要: The coordination of extra-framework Li(+) in faujasite (FAU) and the interaction between H(2) and Li-FAU were studied by the generalized-gradient approximation (GGA) of density functional theory (DFT) with the Perdew-Burke-Ernzerhof (PBE) exchange-correction functional. Four adsorption sites have been found to be stable for Li(+): site SI', the most stable one, in the socialite cage; site SII in the six-ring windows of the sodalite unit and sites SIII and SIII' in the supercage. Hydrogen interacting with these sites prefers the side-on coordination geometry. Calculated adsorption energies decrease in the sequence of SIII' > SIII > SI' > SII, consistent with the calculated Li-H distance and the charge on H(2). The H-H stretching frequencies of adsorbed species at 4286-4346 cm(-1) are by about 7-67 cm(-1) lower than in the free hydrogen molecules. The small bathochromic harmonic H(2) frequency shift is in agreement with the small H(2) bond elongation. (C) 2007 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.
关键词[WOS]: GENERALIZED GRADIENT APPROXIMATION ;  DOUBLE 6-MEMBERED RINGS ;  OXYGEN-BRIDGED SILICON ;  MOLECULAR-HYDROGEN ;  NEUTRON-DIFFRACTION ;  CARBON-MONOXIDE ;  ALUMINUM ATOMS ;  NITROGEN ;  CATIONS ;  STORAGE
语种: 英语
WOS记录号: WOS:000253564000015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140845
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637617, Singapore
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China

Recommended Citation:
Kang, Lihua,Deng, Weiqiao,Han, Keli,et al. A DFT study of adsorption hydrogen on the Li-FAU zeolite[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2008,33(1):105-110.
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