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Ionization-induced enhancement of hydrogen storage in metalized c2h4 and c5h5 molecules

文献类型:期刊论文

作者Liu, C. S.; Zeng, Z.1
刊名Physical review b
出版日期2009-06-01
卷号79期号:24页码:6
关键词Ab initio calculations Adsorption Charge exchange Density functional theory Hydrogen storage Lithium compounds Orbital calculations Organic compounds Titanium compounds
ISSN号1098-0121
DOI10.1103/physrevb.79.245419
通讯作者Zeng, z.(zzeng@theory.issp.ac.cn)
英文摘要The capacity of li2c2h4+ and tic5h5+ as hydrogen storage media is studied using first-principles density-functional theory. the present results indicate that these complexes not only enhance the metal bond strength but also increase the number of nondissociative hydrogen molecules attached. the adsorption capacity of li2c2h4+(27.5 wt %) is doubled compared with that of li2c2h4. the enhanced electrostatic field around the li atom originating from the increased charge transfers from li to c2h4+ accounts for the high capacity. for tic5h5+, the first h-2 is adsorbed in molecular form, while it is adsorbed dissociatively on the tic5h5 complex. this is due to the favorable overlap of the highest occupied molecular orbital of ti and the lowest unoccupied molecular orbital of h-2. furthermore, the number of adsorbed h-2 on tic5h5 is limited to only four, whereas the number increases to five on tic5h5+. the availability of the d(z)(2) orbital of ti in tic5h5+ has been found to be responsible for the fifth h-2 adsorption with a hydrogen uptake of 8.1 wt %. it is demonstrated that controlling the charge state of the metal-organic molecules may play a significant role in the search for hydrogen storage media.
WOS研究方向Physics
WOS类目Physics, Condensed Matter
语种英语
WOS记录号WOS:000267699700126
出版者AMER PHYSICAL SOC
URI标识http://www.irgrid.ac.cn/handle/1471x/2401845
专题中国科学院大学
通讯作者Zeng, Z.
作者单位1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100094, Peoples R China
推荐引用方式
GB/T 7714
Liu, C. S.,Zeng, Z.. Ionization-induced enhancement of hydrogen storage in metalized c2h4 and c5h5 molecules[J]. Physical review b,2009,79(24):6.
APA Liu, C. S.,&Zeng, Z..(2009).Ionization-induced enhancement of hydrogen storage in metalized c2h4 and c5h5 molecules.Physical review b,79(24),6.
MLA Liu, C. S.,et al."Ionization-induced enhancement of hydrogen storage in metalized c2h4 and c5h5 molecules".Physical review b 79.24(2009):6.

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来源:中国科学院大学

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