DICP OpenIR
A DFT study of adsorption hydrogen on the Li-FAU zeolite
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
2008
DOI10.1016/j.ijhydene.2007.08.027
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
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
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.
语种英语
WOS记录号WOS:000253564000015
引用统计
被引频次:25[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/321008/140845
专题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 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
推荐引用方式
GB/T 7714
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.
APA Kang, Lihua,Deng, Weiqiao,Han, Keli,Zhang, Tao,&Liu, Zhongmin.(2008).A DFT study of adsorption hydrogen on the Li-FAU zeolite.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,33(1),105-110.
MLA Kang, Lihua,et al."A DFT study of adsorption hydrogen on the Li-FAU zeolite".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 33.1(2008):105-110.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Kang, Lihua]的文章
[Deng, Weiqiao]的文章
[Han, Keli]的文章
百度学术
百度学术中相似的文章
[Kang, Lihua]的文章
[Deng, Weiqiao]的文章
[Han, Keli]的文章
必应学术
必应学术中相似的文章
[Kang, Lihua]的文章
[Deng, Weiqiao]的文章
[Han, Keli]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。