Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study
文献类型：期刊论文
| 作者 | Yang, Gang1,3; Zhou, Lijun1; Liu, Xianchun2; Han, Xiuwen2; Bao, Xinhe2 |
| 刊名 | microporous and mesoporous materials
 |
| 出版日期 | 2012-10-01 |
| 卷号 | 161页码:168-178 |
| 关键词 | Adsorption capacity Dispersion interactions H-2 loading Lewis acidity Zeolite framework |
| 产权排序 | 2,3 |
| 通讯作者 | gangyang ; 包信和 |
| 英文摘要 | density functional and two-layer oniom methods were used to understand the interactions of various ion-exchanged zeolites with one and multiple h-2 molecules. it indicates that dispersion interactions among h-2 molecules and local exchanged sites rather than from zeolite lattices play a significant role. at most two h-2 molecules can be chemisorbed on the (mo)-o-iii species. the h-2 reduction energy barriers increase with more chemisorbed h-2 molecules or by formation of h-bonds with the extra-lattice o atom until covered up. for metal ions of identical valence state, lewis acidity decreases with radius increase, causing larger adsorption capacity but smaller adsorption strength. for metal ions of close radii, lewis acidity increases with valence state, corresponding to larger adsorption strength and capacity. the lewis acidity of each metal ion within zeolites gradually decreases with h-2 loading, but the adsorption energies do not change monotonously with h-2 loading, probably due to that the h atoms usually show positive charges as metal ions and thus behave different from other molecules. the apparent h-2 adsorption energies and capacities are determined for all the studied metal ions. it is testified that that the la-iii ion is a good candidate for hydrogen storage that six h-2 molecules can be chemisorbed. the la ion tends to interact with h-2 via the end-on mode and differs from others where the side-on mode is preferred. this work offers a systematic study of hydrogen adsorption on metal ions within zeolites and helps to design zeolite-based or other materials for hydrogen storage. (c) 2012 elsevier inc. all rights reserved. |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | metal-organic frameworks ; density-functional theory ; molecular-hydrogen ; n2o decomposition ; fe/zsm-5 zeolite ; h-2 adsorption ; active-sites ; dissociation ; fe-zsm-5 ; h-zsm-5 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000307085900022 |
| 公开日期 | 2013-10-11 |
| 源URL | [http://159.226.238.44/handle/321008/118112]  |
| 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.NE Forestry Univ, Minist Educ, Engn Res Ctr Forest Biopreparat, Harbin 150040, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China 3.Eindhoven Univ Technol, Dept Chem Engn & Chem, NL-5600 MB Eindhoven, Netherlands |
| 推荐引用方式 GB/T 7714 | Yang, Gang,Zhou, Lijun,Liu, Xianchun,et al. Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study[J]. microporous and mesoporous materials,2012,161:168-178. |
| APA | Yang, Gang,Zhou, Lijun,Liu, Xianchun,Han, Xiuwen,&Bao, Xinhe.(2012).Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study.microporous and mesoporous materials,161,168-178. |
| MLA | Yang, Gang,et al."Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study".microporous and mesoporous materials 161(2012):168-178. |
入库方式： OAI收割
来源：大连化学物理研究所
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