Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage
文献类型：期刊论文
| 作者 | Yoon, M ; Yang, SY ; Hicke, C ; Wang, E ; Geohegan, D ; Zhang, ZY |
| 刊名 | PHYSICAL REVIEW LETTERS
 |
| 出版日期 | 2008 |
| 卷号 | 100期号:20 |
| 关键词 | AUGMENTED-WAVE METHOD ELECTRON-GAS NANOTUBES ENERGY C-60 |
| ISSN号 | 0031-9007 |
| 通讯作者 | Yoon, M: Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. |
| 中文摘要 | We explore theoretically the feasibility of functionalizing carbon nanostructures for hydrogen storage, focusing on the coating of C(60) fullerenes with light alkaline-earth metals. Our first-principles density functional theory studies show that both Ca and Sr can bind strongly to the C(60) surface, and highly prefer monolayer coating, thereby explaining existing experimental observations. The strong binding is attributed to an intriguing charge transfer mechanism involving the empty d levels of the metal elements. The charge redistribution, in turn, gives rise to electric fields surrounding the coated fullerenes, which can now function as ideal molecular hydrogen attractors. With a hydrogen uptake of > 8.4 wt % on Ca(32)C(60), Ca is superior to all the recently suggested metal coating elements. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/34430]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Yoon, M,Yang, SY,Hicke, C,et al. Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage[J]. PHYSICAL REVIEW LETTERS,2008,100(20). |
| APA | Yoon, M,Yang, SY,Hicke, C,Wang, E,Geohegan, D,&Zhang, ZY.(2008).Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage.PHYSICAL REVIEW LETTERS,100(20). |
| MLA | Yoon, M,et al."Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage".PHYSICAL REVIEW LETTERS 100.20(2008). |
入库方式： OAI收割
来源：物理研究所
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