Promising hydrogen storage performance of alkali metal (Li, Na, K) decorated arsenene: A DFT study

Owing to high industrial demand, H2 2 stocking display of alkali metals (AMs) including Li, Na, and K decorated arsenene is investigated utilizing DFT. The structure integrity for Li, Na, and K decorated arsenene is confirmed through geometry optimization and phonon dispersions. The firm bindings confirmations are noted for Li, Na and K above arsenene with binding energy values i.e.-2.607 eV,-2.263 eV and-1.993 eV respectively depicting Li as most stable with maximum hydrogen adsorption. A single Li atom decoration can adsorb three H2 2 molecules with average value of adsorption energy-0.125 eV per H2. 2 . While in the case of multiple Li atom adsorption, each Li atom is competent to physically capture two H2 2 with mean adsorption energy-0.131 electron volt per H2 2 with the reversible gravimetric capacity of 3.85 %. The present endeavor intends to provide insight into potential hydrogen storage materials in the future.