Abstract
Owing to high industrial demand, H2 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 molecules with average value of adsorption energy −0.125 eV per H2. While in the case of multiple Li atom adsorption, each Li atom is competent to physically capture two H2 with mean adsorption energy −0.131 electron volt per H2 with the reversible gravimetric capacity of 3.85 %. The present endeavor intends to provide insight into potential hydrogen storage materials in the future.
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