Li-Decorated β(12)-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study

The hydrogen storage properties of pristine β(12)-borophene and Li-decorated β(12)-borophene are systemically investigated by means of first-principles calculations based on density functional theory. The adsorption sites, adsorption energies, electronic structures, and hydrogen storage performance of pristine β(12)-borophene/H(2) and Li-β(12)-borophene/H(2) systems are discussed in detail. The results show that H(2) is dissociated into Two H atoms that are then chemisorbed on β(12)-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of β(12)-borophene. Our numerical calculation shows that Li-β(12)-borophene system can adsorb up to 7 H(2) molecules; while 2Li-β(12)-borophene system can adsorb up to 14 H(2) molecules and the hydrogen storage capacity up to 10.85 wt %.