Theoretical Study of Li-Doped sp2鈥搒p3 Hybrid Carbon Network for Hydrogen Storage

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• 作者：Yanwei Wen ; Xiao Liu ; Xianbao Duan ; Kyeongjae Cho ; Rong Chen ; Bin Shan
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：July 16, 2015
• 年：2015
• 卷：119
• 期：28
• 页码：15831-15838
• 全文大小：466K
• ISSN：1932-7455

文摘

Nanoporous carbon structures are promising candidates for hydrogen physisorption storage due to their high specific area and light weight. Using first-principles calculations, we predict a type of sp²鈥搒p³ hybrid carbon network (HCN) with well-aligned and size-tunable nanopores that are suitable for hydrogen storage. The unique shape of the nanopores is beneficial for the selective Li atoms doping and induces an enhanced H₂ binding energy that can be attributed to the improved interaction between polarized H₂ and Li ion. A maximum weight percentage of hydrogen storage reaches 6.28 wt % with an average binding energy of 鈭?.19 eV in Li-doped HCN. Together with the ultrahigh volumetric density of hydrogen (102 g/L), the HCN structure is a promising candidate for the hydrogen storage medium.