Li-decorated porous hydrogen substituted graphyne: A new member of promising hydrogen storage medium
Li-decorated porous hydrogen substituted graphyne: A new member of promising hydrogen storage medium
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DOI：
10.1016/j.apsusc.2020.147683
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发表时间：
2021
影响因子：
6.7
通讯作者：
Yanan Zhang;Lei Zhang;Hongzhe Pan;Haifeng Wang;Qingfang Li
中科院分区：
文献类型：
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作者：
Yanan Zhang;Lei Zhang;Hongzhe Pan;Haifeng Wang;Qingfang Li
二维多孔氢取代葡萄(HsGY)是最近合成的一种碳同素异形体的新成员(Yang等，2019)。本文用第一性原理计算方法研究了Li修饰的HsGY的储氢行为。结果表明，Li原子更倾向于吸附在六角环的中心，结合能为−1.91 eV。Li和HsGY之间的相互作用归因于杂化和极化机制。在不解离H2分子的情况下，每个Li原子最多可附着4个H2。对于双面Li修饰的HsGY，氢气的重量密度可达11.35wt%，平均吸附能为−0.2 5 eV/H2。计算结果表明，Li修饰的HsGY有望成为一种潜在的储氢介质.
Two dimensional porous hydrogen substituted graphyne (HsGY), a new member of carbon allotropes, has been synthesized recently (Yang et al., 2019). Here, the hydrogen storage behaviors of Li-decorated HsGY are investigated by using the first-principles calculations. It is found that the Li atom prefers to adsorb over the center of a hexagon ring with the binding energy of− 1.91 eV. The interaction between Li and HsGY is attributed to the hybridization and polarization mechanisms. Each Li atom can attach at most four H 2 without dissociation of H 2 molecule. For double-side Li-decorated HsGY, the H 2 gravimetric density can reach up to 11.35 wt%, with the average adsorption energy of− 0.25 eV/H 2. Our numerical results reveal Li-decorated HsGY could be considered as a new potential H 2 storage medium.