物理吸附
化学吸附
氢气储存
吸附
星团(航天器)
色散(光学)
密度泛函理论
氢
簇大小
材料科学
重量分析
解吸
物理化学
原子物理学
分析化学(期刊)
化学
分子动力学
物理
计算化学
量子力学
有机化学
色谱法
计算机科学
程序设计语言
作者
Bishwajit Boruah,Bulumoni Kalita
出处
期刊:Cornell University - arXiv
日期:2022-01-01
标识
DOI:10.48550/arxiv.2202.12551
摘要
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in the preferred binding energy (BE) range between physisorption and chemisorption, i.e., $0.1 eV\geq BE \geq0.8 $eV. $H_2$ adsorption on $Ni_kMg_k$ (Ni:Mg=1:1), $Ni_kMg_{2k}$ (Ni:Mg=1:2) and $Ni_kMg_{3k}$ (Ni:Mg=1:3) (k=1-3) clusters shows fascinating behaviours in terms of Ni:Mg alloying ratio and cluster size. In each Ni:Mg ratio, the number of adsorbed $H_2$ in the heavier clusters (k=2, 3) becomes integral multiples of that in the lightest configuration (k=1). As a consequence, the gravimetric density of molecular hydrogen remains fixed at each Ni:Mg ratio irrespective of the cluster size. The corresponding values are $17.94$ $wt\%$ $(1:1)$, $14.46$ $wt\%$ $(1:2)$ and $13.28$ $wt\%$ $(1:3)$, which are significantly higher than the ultimate target of $6.5$ $wt\%$ set by DOE, US. Molecular dynamics simulations further reveal that room temperature desorption of almost all $H_2$ molecules are possible for all the clusters.
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