| 二维Li+BC3结构高储氢容量的研究 |
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| 引用本文： | 赵银昌,戴振宏,隋鹏飞,张晓玲. 二维Li+BC3结构高储氢容量的研究[J]. 物理学报, 2013, 62(13): 137301-137301. DOI: 10.7498/aps.62.137301 |
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| 作者姓名： | 赵银昌 戴振宏 隋鹏飞 张晓玲 |
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| 作者单位： | 烟台大学光电信息科学技术学院计算物理实验室, 烟台 264005 |
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| 基金项目： | 教育部新世纪优秀人才支持计划，山东省自然科学杰出青年基金(批准号:JQ200802)资助的课题.* Project supported by the New Century Excellent Talents in University in Ministry of Education of China，the Shandong Natural Science Foundation for Distinguished Young Scientists |
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| 摘 要： | 本文基于第一性原理密度泛函理论, 证实了锂原子可以均匀地吸附在二维结构的BC3片两侧, 同时被吸附的锂原子不会抱团. 通过计算表明, 被吸附的锂原子浓度达到33.3%时, Li+BC3体系具有最高的储氢比例12.57 wt.%. 然后, 通过热力学分析预测了在室温 (300 K) 下, 115–250 atm之间, Li+BC3体系可以达到上述储氢比例, 这不仅符合美国能源部的要求, 也满足了应用中的安全需要.关键词：第一性原理储氢3二维结构')" href="#">Li+BC3二维结构
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| 关 键 词： | 第一性原理 储氢 Li+BC3二维结构 |
| 收稿时间： | 2013-01-24 |
Study of the high hydrogen storage capacity on 2D Li+BC3 complex |
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| Zhao Yin Chang , Dai Zhen Hong , Sui Peng Fei , Zhang Xiao Ling. Study of the high hydrogen storage capacity on 2D Li+BC3 complex[J]. Acta Physica Sinica, 2013, 62(13): 137301-137301. DOI: 10.7498/aps.62.137301 |
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| Authors: | Zhao Yin Chang Dai Zhen Hong Sui Peng Fei Zhang Xiao Ling |
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| Abstract: | First principle calculations predicted that Li atoms can be uniformly adsorbed on both sides of BC3 sheet without clustering. After the coverage of adsorbed Li atoms approaches 33.3%, Li+BC3 complex attains a largest hydrogen storage ability of 12.57 wt.%. Thermodynamic analysis confirms that at room temperature (300 K) and pressure in the range of 115–250 atm, Li+BC3 complex can have the hydrogen storage capacity mentioned above. These values satisfy not only the DOE (U.S.) requirement but also the security needs in application.
Keywords：first principlehydrogen storage3 complex')" href="#">2D Li+BC3 complex |
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| Keywords: | first principle hydrogen storage 2D Li+BC3 complex |
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