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【分享】paper-show-Ionization-induced enhancement of hydrogen storage
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1,作者：Chun-Sheng Liu and Zhi Zeng(第一作者) 2,所在学校或单位（你所在单位）：Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China 3,文章题目 ：Ionization-induced enhancement of hydrogen storage in metalized C2H4 and C5H5 molecules 4,期刊名 ：PHYSICAL REVIEW B 5,年份，卷（期），起止页码 ：Volume 79,2009, Pages 245419 6,影响因子 :3.475 7,文章链接 ：http://prb.aps.org/abstract/PRB/v79/i24/e245419 8,摘要： The capacity of Li2C2H4+ and TiC5H5+ as hydrogen storage media is studied using first-principles densityfunctionaltheory. 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 H2 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 H2. Furthermore, the number of adsorbed H2 on TiC5H5 is limited to only four, whereas the number increases to five on TiC5H5+. The availability of the dz2 orbital of Ti in TiC5H5+ has been found to be responsible for the fifth H2 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. 9,文章纳米盘链接：必须发到纳米盘，方便进不了数据库的朋友查阅。http://d.namipan.com/d/3a5d32664 ... de063952ccf02a00600 [ Last edited by study163 on 2010-11-14 at 08:38 ] |
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