氢气储存
材料科学
密度泛函理论
金属
氢
离子键合
碳纤维
Crystal(编程语言)
纳米技术
化学物理
化学
计算化学
冶金
离子
复合材料
计算机科学
有机化学
程序设计语言
复合数
合金
作者
T. Kaewmaraya,N. Thasami,P. Tangpakonsab,R. Kinkla,K. Kotmool,C. Menendez,K-F. Aguey-Zinsou,T. Hussain
标识
DOI:10.1016/j.apsusc.2023.157391
摘要
Hydrogen (H2) energy has emerged as a principal contender for renewable green energy applications because of the ultra-high energy density and natural abundance. The implementation of this prospective technology necessitates the ultra-high capacity of H2 storage mediums. This work reports the exceptional H2 storage capacities of two-dimensional (2D) carbon allotrope biphenylene (BPL) functionalized by Li, Na, K, and Ca. The combined theoretical approaches including the density functional theory (DFT), ab-initio molecular dynamics (AIMD), maximally localized Wannier functions (MLWFs), and thermodynamic analysis were employed to elucidate the storage efficiencies at operationally practical conditions. The findings reveal that pristine BPL decorated by the selected metals are all inefficient for H2 storage because of the sensitive crystal instability caused by the energetic aggregation of the metallic dopants. On the other hand, point-defected BPL resolves this issue because it adequately magnifies the binding energies with all the decorated metals via the highly ionic bonds. Crucially, these binding energies exceed the cohesive counterparts of the parental metal bulks, consequently stabilizing the crystal integrity. Intriguingly, the Li- and Na-decorated divacancy BPL retain the ultimate H2 storage capacities of 6.76 wt% and 6.66 wt% at the practical temperature and pressure, respectively, surpassing the goal value of 5.50 wt% to be achieved by 2025. Hence, metal-functionalized BPL are conclusively the promising carbon materials for the H2 storage functionality.
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