Double layers of H-2 adsorption on an AlN sheet induced by electric field
文献类型：期刊论文
| 作者 | W. J. Yang ; R. Z. Huang ; L. Liu ; L. F. Wang ; R. J. Zhang ; Y. X. Zheng ; Y. M. Wang |
| 刊名 | Journal of Nanoparticle Research
 |
| 出版日期 | 2012 |
| 卷号 | 14期号:11 |
| 关键词 | Hydrogen storage Electric field polarization Molecule adsorption Diffusion barrier generalized gradient approximation hydrogen-storage materials aluminum hydrides molecules energy efficient binding points solids |
| ISSN号 | 1388-0764 |
| 中文摘要 | The hydrogen storage properties on a single nano-scale AlN sheet with and without an applied electric field are investigated by using first-principles method based on density functional theory. The H-2 molecule on top of a N atom is the most stable adsorption state, while the H-2 molecule on top of an Al atom is a metastable one in the absence of an applied electric field. The diffusion barrier of the H-2 molecule from the metastable state to the most stable state is about 0.002 eV, which can be easily overcome in experiments. It is found that two layers of H-2 molecules can be steadily adsorbed on and below (upper H-2 molecules on the N atoms and lower H-2 molecules on the Al atoms) the sheet, respectively, by applying a suitable electric field. The reliability of H-2 adsorption on the AlN sheet is evaluated by investigating the changes of H-2 adsorption energy, bond lengths, and density of states. The stored H-2 molecules can be controllably released by reducing the strength of the applied electric field, thus making reversible hydrogen storage on the AlN sheet. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60397]  |
| 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 | W. J. Yang,R. Z. Huang,L. Liu,et al. Double layers of H-2 adsorption on an AlN sheet induced by electric field[J]. Journal of Nanoparticle Research,2012,14(11). |
| APA | W. J. Yang.,R. Z. Huang.,L. Liu.,L. F. Wang.,R. J. Zhang.,...&Y. M. Wang.(2012).Double layers of H-2 adsorption on an AlN sheet induced by electric field.Journal of Nanoparticle Research,14(11). |
| MLA | W. J. Yang,et al."Double layers of H-2 adsorption on an AlN sheet induced by electric field".Journal of Nanoparticle Research 14.11(2012). |
入库方式： OAI收割
来源：金属研究所
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