石墨
氢气储存
材料科学
氢
纳米技术
化学
化学工程
石墨烯
有机化学
工程类
作者
Yanhua Guo,Kun Jiang,Bo Xu,Yidong Xia,Jiang Yin,Zhiguo Liu
摘要
On the basis of first-principles density functional calculations, we predict that Li-decorated graphyne can serve as a promising candidate for hydrogen storage, with a largest storage capacity of 18.6 wt %. The average adsorption energy of hydrogen is about −0.27 eV/H2, indicating that the doped system is an ideal hydrogen storage material at ambient conditions. It is proposed that the polarization mechanism, which stems from the electric field induced by the ionic Li coated on the graphyne, plays a key role in the adsorption of H2 molecules. Furthermore, the formation of the hydrogen–hydrogen complex also stabilizes the adopted hydrogen molecules.
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