Adsorption Mechanism of Hydrogen on Boron-Doped Fullerenes
文献类型：期刊论文
| 作者 | Yu, LM ; Shi, GS（石国升） ; Wang, ZG（王志刚） ; Ji, GF ; Lu, ZP |
| 刊名 | CHINESE PHYSICS LETTERS
 |
| 出版日期 | 2009 |
| 卷号 | 26期号:8页码:4 |
| ISSN号 | 0256-307X |
| 通讯作者 | Wang, ZG (reprint author), China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Peoples R China |
| 英文摘要 | The C35BH-H(2) complex and two other possible isomers, C(34)BC(a)H-H(2) and C(34)BC(b)H-H2, are investigated using the local-spin-density approximation (LSDA) method. The results indicate that a single hydrogen molecule could be strongly adsorbed on two isomers, C(34)BC(a)H and C(34)BC(b)H, with binding energies of 0.42 and 0.47 eV, respectively, and that these calculated binding energies are suitable for reversible hydrogen adsorption/desorption near room temperature. However, it is difficult for the H(2) molecule to be firmly adsorbed on C(35)BH. We analyze the interaction between C(34)BC(x)H (x = a,b) and the H(2) molecule using dipole moments and molecular orbitals. The charge analysis showed there was a partial charge (about 0.32e) transfer from H(2) to the doped fullerenes. These calculation results should broaden our understanding of the mechanisms of hydrogen storage using boron-doped fullerenes. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000268662800077 |
| 公开日期 | 2012-04-11 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/6833]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2004-2010年 |
| 推荐引用方式 GB/T 7714 | Yu, LM,Shi, GS,Wang, ZG,et al. Adsorption Mechanism of Hydrogen on Boron-Doped Fullerenes[J]. CHINESE PHYSICS LETTERS,2009,26(8):4. |
| APA | Yu, LM,Shi, GS,Wang, ZG,Ji, GF,&Lu, ZP.(2009).Adsorption Mechanism of Hydrogen on Boron-Doped Fullerenes.CHINESE PHYSICS LETTERS,26(8),4. |
| MLA | Yu, LM,et al."Adsorption Mechanism of Hydrogen on Boron-Doped Fullerenes".CHINESE PHYSICS LETTERS 26.8(2009):4. |
入库方式： OAI收割
来源：上海应用物理研究所
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