Li-decorated double vacancy graphene for hydrogen storage application: A first principles study
Li-decorated double vacancy graphene for hydrogen storage application: A first principles study
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DOI：
10.1016/j.ijhydene.2014.05.068
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发表时间：
2014-07
影响因子：
7.2
通讯作者：
S. Seenithurai;R. K. Pandyan;S. V. Kumar;C. Saranya;M. Mahendran
中科院分区：
文献类型：
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作者：
S. Seenithurai;R. K. Pandyan;S. V. Kumar;C. Saranya;M. Mahendran
锂装饰是提高碳纳米结构氢吸附结合能和存储容量的有效策略。在这里，通过基于密度泛函理论（DFT）的计算表明，锂装饰的双碳空位石墨烯（DVG）可以用作有效的储氢介质。 DVG 中的 Li 结合能为 4.04 eV，远高于原始石墨烯。 DVG 一侧装饰的 Li 上最多吸附四个氢分子，这导致重量存储容量为 3.89 wt%，平均吸附结合能为 0.23 eV/H2。当Li修饰在DVG的两侧时，重量存储容量达到7.26wt％，结合能为0.26eV/H2，这表明在环境条件下会发生解吸。
Lithium decoration is an effective strategy for improving the hydrogen adsorption binding energy and the storage capacity in carbon nanostructures. Here, it is shown that Li-decorated double carbon vacancy graphene (DVG) can be used as an efficient hydrogen storage medium by means of Density Functional Theory (DFT) based calculations. The Li binding energy in DVG is 4.04 eV, which is much higher than that of pristine graphene. A maximum of four hydrogen molecules adsorb on Li decorated on one side of DVG and this leads to a gravimetric storage capacity of 3.89 wt% with an average adsorption binding energy of 0.23 eV/H2. When Li is decorated on both sides of DVG, the gravimetric storage capacity reaches 7.26 wt% with a binding energy of 0.26 eV/H2which shows that desorption would take place at ambient conditions.