Adsorption of hydrogen on boron-doped graphene: A first-principles prediction
文献类型：期刊论文
| 作者 | Y. G. Zhou ; X. T. Zu ; F. Gao ; J. L. Nie ; H. Y. Xiao |
| 刊名 | Journal of Applied Physics
 |
| 出版日期 | 2009 |
| 卷号 | 105期号:1 |
| 关键词 | walled carbon nanotubes generalized gradient approximation total-energy calculations wave basis-set substitution-reaction graphite exchange plane surfaces |
| ISSN号 | 0021-8979 |
| 中文摘要 | The doping effects of boron on the atomic adsorption of hydrogen on graphene have been investigated using density functional theory calculations. The hydrogen adsorption energies and electronic structures have been considered for pristine and B-doped graphene with the adsorption of hydrogen on top of carbon or boron atom. It is found that the B-doping forms an electron-deficient structure and decreases the hydrogen adsorption energy dramatically. For the adsorption of hydrogen on top of other sites, similar results have also been found. These results indicate that the hydrogen storage capacity is improved by the doping of B atom. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3056380] |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/32622]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Y. G. Zhou,X. T. Zu,F. Gao,et al. Adsorption of hydrogen on boron-doped graphene: A first-principles prediction[J]. Journal of Applied Physics,2009,105(1). |
| APA | Y. G. Zhou,X. T. Zu,F. Gao,J. L. Nie,&H. Y. Xiao.(2009).Adsorption of hydrogen on boron-doped graphene: A first-principles prediction.Journal of Applied Physics,105(1). |
| MLA | Y. G. Zhou,et al."Adsorption of hydrogen on boron-doped graphene: A first-principles prediction".Journal of Applied Physics 105.1(2009). |
入库方式： OAI收割
来源：金属研究所
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