A DFT study of adsorption hydrogen on the Li-FAU zeolite
文献类型：期刊论文
| 作者 | Kang, Lihua1; Deng, Weiqiao2; Han, Keli1; Zhang, Tao3; Liu, Zhongmin3 |
| 刊名 | international journal of hydrogen energy
 |
| 出版日期 | 2008 |
| 卷号 | 33期号:1页码:105-110 |
| 关键词 | DFT hydrogen adsorption zeolite FAU |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000253564000015 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140845]  |
| 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 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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