In this research, we have investigated through the first principal calculations the adsorption of hydrogen molecule on AlC₃ monolayer. In the beginning, we determined the most stable positions of hydrogen molecule adsorption on AlC₃ substrate. The calculations indicate that the position of greatest stability is in the center of the carbon atom hexagon when the hydrogen molecule is placed perpendicularly on AlC₃ surface, and the adsorption energy E_ads is near to −0,2189 eV, where the most stable distance is 2.50 Å. The hydrogen molecule adsorption at various positions on AlC₃ surface maintains its semiconducting character. The examination of the diffusion paths between the various sites indicates an ability of the hydrogen molecule to migrate between the sites, which are spaced by a slight energy barrier of 0.0163 eV. It is shown that AlC₃ monolayer possess the ability to adsorb 16 hydrogen molecules, with 11.8 wt% as gravimetric capacity, as well as a desorption temperature of 173.35 K. Based on the findings, the AlC₃ monolayer may be a promising candidate for hydrogen storage.

在这项研究中，我们通过第一次主要计算研究了氢分子在 AlC ₃单层上的吸附。一开始，我们确定了氢分子吸附在 AlC ₃衬底上的最稳定位置。计算表明，当氢分子垂直放置在AlC ₃表面时，最稳定的位置在碳原子六边形的中心，吸附能E _ads接近-0,2189 eV，其中最稳定的距离是 2.50 Å。AlC ₃上不同位置的氢分子吸附表面保持其半导体特性。对各个位点之间的扩散路径的检查表明氢分子能够在位点之间迁移，这些位点之间的间隔为 0.0163 eV 的轻微能垒。结果表明，ALC ₃单层具有的能力，以吸附16个氢分子，用11.8重量％的作为重量容量，以及173.35 K.基于对结果解吸温度时，ALC ₃单层可以是用于氢有希望的候选贮存。