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چکیده
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In this research, we investigate the feasibility and utility of employing the pristine and lithium-decorated δ-5 boron monolayer through periodic density functional theory simulations. We calculated the adsorption energy, the binding energy of lithium atoms on monolayer, gravimetric and volumetric hydrogen storage capacities, desorption temperatures, electronic properties, molecular dynamics, infrared (IR) spectrum, and adsorp tion–desorption characteristics under practical conditions of the target structures. Our findings indicate that the optimal configuration for hydrogen storage involves two lithium atoms per unit cell, yielding a favorable adsorption energy of 0.191 eV per H 2 molecule for the final configuration 12H 2 /2Li/δ-5 boron monolayer. Furthermore, the system exhibits gravimetric and volumetric hydrogen storage capacities of 8.0 wt% and 76.3 g/L, respectively, and is capable of releasing hydrogen at a temperature of 246 K. The results of this study elucidate the dynamic and thermal characteristics of the lithium-decorated δ-5 boron monolayers in the context of H 2 storage, as assessed through ab initio molecular dynamics simulations. This investigation provides significant insights for future research concerning the application of the examined monolayer as a viable medium for hydrogen storage utilizing the 2Li/δ-5 boron monolayer adsorbent.
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