Computational study of Fe- and Mn-decocted hexagonal boron nitride for hydrogen storage applications

Hydrogen storage has garnered significant research attention in recent times due to the favorable qualities of hydrogen as a clean energy reservoir. We adorned hexagonal boron nitride (h-BN) with Fe and Mn to employ it for hydrogen storage purposes. Density functional theory (DFT) utilized to investigate diverse properties, encompassing the hydrogen storage capabilities of h-BN modified with both Fe and Mn. Simulation results revealed that, in its unaltered state, h-BN forms weak van der Waals interactions with H 2 molecules, leading to a binding energy within the range of 0.28 eV and a desorption temperature below 200 K. Furthermore, the study seeks to evaluate the structural stability, electronic characteristics, adsorption tendencies, binding energies, and hydrogen storage capacity. Adsorption energies of H 2 molecules on Fe- and Mn-decorated h-BN falls within the practical range of -0.20 to -0.20 eV for 1H 2 to 14H 2 molecules and -0.17 to -0.20 eV for 1H 2 to 17H 2 molecules respectively making them appropriate for H 2 storage applications. Additionally, hydrogen storing capacity values for Fe- and Mn-decorated h-BN are 6.77 wt % for 14H 2 molecules and 7.03 wt %, for 17H 2 molecules respectively. Hybridization was observed between the states of H 2 and the d states of the system. At elevated temperatures, the molecular dynamics simulations using AIMD techniques significantly enhanced the thermal stability of hydrogen (H 2 ) molecules when they were adsorbed onto h-BN surfaces decorated with both Fe and Mn, outperforming other experimental conditions or configurations. Based on desorption temperature prediction from the Van ' t Hoff equation, Fe- and Mn-decorated h-BN exhibit potential as substrate materials for H 2 storage by moderately high temperatures. The results of our current work make recognized that Fe/Mn decorated h-BN monolayers are strong eye-getting base material for hydrogen capacity exhibitions at high temperatures.