| 平面星形Li_6Si_6团簇的结构及其储氢性能研究 |
| |
| 引用本文： | 阮 文,宋红莲,伍冬兰,罗文浪,余晓光,谢安东.平面星形Li_6Si_6团簇的结构及其储氢性能研究[J].原子与分子物理学报,2018,35(1):68-72. |
| |
| 作者姓名： | 阮 文 宋红莲 伍冬兰 罗文浪 余晓光 谢安东 |
| |
| 作者单位： | 井冈山大学数理学院,井冈山大学 |
| |
| 基金项目： | 国家自然科学基金,省市自然科学基金 |
| |
| 摘 要： | 采用密度泛函理论(DFT)方法研究平面星形Li_6Si_6团簇的结构及其储氢性能.结果表明,氢分子能在平面星形Li_6Si_6团簇表面发生吸附,每个Li原子周围均可有效吸附三个氢分子,结构的稳定性及合适的吸氢条件表明平面星形Li_6Si_6团簇在常温常压条件下可以作为储氢媒介.
|
| 关 键 词： | 平面星形Li6Si6团簇 密度泛函理论(DFT) 吸附能 储氢 |
| 收稿时间： | 2016/12/19 0:00:00 |
| 修稿时间： | 2017/1/18 0:00:00 |
The structures and hydrogen storage properties of planar Li6Si6 star-like clusters |
| |
| Ruan Wen,Song Hong-Lian,Wu Dong-Lan,Luo Wen-Lang,Yu Xiao-Guang and Xie An-Dong.The structures and hydrogen storage properties of planar Li6Si6 star-like clusters[J].Journal of Atomic and Molecular Physics,2018,35(1):68-72. |
| |
| Authors: | Ruan Wen Song Hong-Lian Wu Dong-Lan Luo Wen-Lang Yu Xiao-Guang and Xie An-Dong |
| |
| Institution: | College of math and physics,Jinggangshan University,Jinggangshan University |
| |
| Abstract: | Using density functional theory (DFT) method study the structures and hydrogen storage properties of planar Li6Si6 star-like cluster.The results show that the hydrogen molecules can be adsorbed on the planar star-like cluster of the alkali metal Li decorated Si6 clusters. And every Li atom can adsorb three hydrogen molecules availably, it also shows that the planar Li6Si6 star-like cluster has the potential to become effective hydrogen storage medium under atmospheric pressure conditions. |
| |
| Keywords: | planar Li6Si6 star-like cluster Density functional theory(DFT) Adsorption energy Hydrogen storage |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
