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 |
| DOI | 10.1103/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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