Calcium decorated two dimensional carbon allotropes for hydrogen storage: A first-principles study
Calcium decorated two dimensional carbon allotropes for hydrogen storage: A first-principles study
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用于储氢的钙装饰二维碳同素异形体：第一性原理研究
DOI：
10.1016/j.commatsci.2016.07.021
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发表时间：
2016-11
期刊：
影响因子：
--
通讯作者：
An Yu-Rong
中科院分区：
文献类型：
--
作者：
Pan Rui;Fan Xiao-Li;Luo Zhi-Fen;An Yu-Rong
石墨烯作为一种潜在的储氢介质，由于其二维性质所赋予的非凡性质，引起了人们极大的兴趣。本文采用基于密度泛函理论的第一性原理方法研究了钙修饰的C40、C41、C63、C64和C65五种二维碳同素异形体的储氢性能。考察了钙原子的可能吸附位置和不同的钙覆盖率，并逐个加入氢分子以研究最大氢重量密度。结果表明，Ca原子更倾向于停留在最大多边形上方的中空位置，而不是小多边形。平均吸附能在合理的范围内，一个Ca原子上可吸附6个氢分子。这些具有Ca装饰的碳同素异形体的氢重量密度为3.53-4.48重量%在低Ca覆盖率和7.5- 8.57wt.%高钙覆盖率。
Graphene has attracted tremendous interest as a potential hydrogen storage medium due to its extraordinary properties granted by its two-dimensional nature. In this study, we investigated the hydrogen storage ability of five 2D carbon allotropes: C40, C41, C63, C64and C65with calcium decoration by adopting the first-principles method based on density functional theory. The probable adsorption sites for a Ca atom and different Ca coverages were examined, and the hydrogen molecules were added one by one to investigate the maximum hydrogen gravimetric density. Our results show that Ca atom prefers to stay on the hollow site above the largest polygons instead of small polygons. Up to 6 hydrogen molecules can be adsorbed on one single Ca atom with the average adsorption energy in the reasonable range. The hydrogen gravimetric density for these carbon allotropes with Ca decoration are 3.53–4.48 wt.% at low Ca coverage and 7.5–8.57 wt.% at high Ca coverage.
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