石墨烯
氢气储存
氢
吸附
密度泛函理论
化学物理
Atom(片上系统)
材料科学
氢原子
结合能
氢燃料
纳米技术
原子物理学
化学
计算化学
物理化学
物理
计算机科学
有机化学
烷基
嵌入式系统
作者
Weiwei Zhou,Jingjing Zhou,Jiabing Shen,Chuying Ouyang,Siqi Shi
标识
DOI:10.1016/j.jpcs.2011.10.035
摘要
Developing safe and efficient hydrogen storage medium is essential for hydrogen economy since hydrogen is one of the ideal renewable energy sources. One possible way to store hydrogen can be realized by the adsorption of hydrogen molecules on the surface of low-weight material. In this paper, detailed studies for hydrogen storage on graphene with Li atoms have been carried out using the first-principles calculations based on density functional theory. With the Li coverage increasing from the (2×2) to (3×3) pattern on graphene, adsorbed Li atoms become more positively charged, which is opposite to that during the evolution of coverage from the (4×4) to (2×2) pattern. The binding energy of Li atom with the (3×3) pattern on graphene is larger than that with the (2×2) pattern. Results indicate that hydrogen storage capacity can be increased to 16 wt % by adjusting the coverage of Li atoms on graphene to the (3×3) pattern at both sides.
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