Abstract
Hydrogen (H2) energy is the most prominent reliever source of energy due to its supreme energy density compared to all usual fuels by weight. The investigation of novel materials with the optimal capacity for the storage of hydrogen (H2) gas is a most challenging task. To accomplish our expectation, we have considered the zinc blende (111) plane of LiF structure in the present work and investigated the spin-polarized density of states and storage capacity by first principal calculation within the framework of density functional theory (DFT). We obtained and compared the structural and electronic properties of LiF compounds in both zinc-blende as bulk and its (111) plane in the hexagonal monolayer phase symmetry. Afterward, we investigated the hydrogenation effect on the nanosheet of the hexagonal LiF (111) plane. In the hydrogenation process, we have considered the 2 to 18 H2 molecules on the hexagonal LiF (111) plane and the respective adsorption energies found to be in the range from −0.15 eV/H2 to −0.64 eV/H2. In this process, we have achieved the maximum hydrogen (H2) storage capacity of ∼13.45 % on the LiF surface. Our outcomes strongly reflect the promising application of hexagonal LiF (111) plane in H2 storage.
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