氢气储存
氢
重量分析
锂(药物)
密度泛函理论
氢原子
分子
热稳定性
Atom(片上系统)
吸附
结合能
化学
固体氢
材料科学
原子物理学
物理化学
结晶学
计算化学
物理
有机化学
医学
烷基
计算机科学
嵌入式系统
内分泌学
作者
Xinhui Zhang,Jinbo Hao,Shuli Gao,Liyuan Wu,Ge Wu,Feng Chen,Le Gao,Pengfei Lu
摘要
Abstract Lithium‐decorated (Li‐decorated) C 3 N has been investigated as a potential material for high capacity reversible hydrogen storage. The energetic stability, dynamical stability, and thermal stability were studied. The cohesive energy of C 3 N (7.03 eV/atom) denotes the energetic stability, imaginary frequencies are not found from the result of phonon spectrum calculation, and the free energy vibrates slightly around −64.63 eV during the 5000 fs period and no structure reconstruction. Electronic properties showed the band gaps are 0.39 and 1.12 eV, via PBE and HSE calculations, respectively. The four probable Li‐adsorbed sites were calculated, indicating that the hollow site above the center of a hexagon ring H C site is the most likely site to absorb Li atom. Hydrogen molecules were added one by one to research the maximum hydrogen gravimetric density. Each Li atom can attach 10 hydrogen molecules within the range of physical adsorption processes (−0.1 to −0.4 eV/H 2 ) and the hydrogen storage capacity can reach as high as 8.81 wt%. Li‐decorated C 3 N has great potential for on‐board reversible solid‐state hydrogen molecule storage application.
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