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学科主题物理化学
Adsorption, reduction and storage of hydrogen within ZSM-5 zeolite exchanged with various ions: A comparative theoretical study
Yang, Gang1,3; Zhou, Lijun1; Liu, Xianchun2; Han, Xiuwen2; Bao, Xinhe2; GangYang; Bao XH(包信和)
关键词Adsorption Capacity Dispersion Interactions H-2 Loading Lewis Acidity Zeolite Framework
刊名MICROPOROUS AND MESOPOROUS MATERIALS
2012-10-01
DOI10.1016/j.micromeso.2012.05.033
161页:168-178
收录类别SCI
文章类型Article
部门归属5
项目归属502
产权排名2,3
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
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.
语种英语
WOS记录号WOS:000307085900022
引用统计
被引频次:10[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/321008/118112
专题中国科学院大连化学物理研究所
通讯作者GangYang; Bao XH(包信和)
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.,...&包信和.(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.
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