Li-Decorated β12-Borophene as Potential Candidates for Hydrogen Storage: A First-Principle Study
نویسندگان
چکیده
The hydrogen storage properties of pristine β12-borophene and Li-decorated β12-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 β12-borophene/H₂ and Li-β12-borophene/H₂ systems are discussed in detail. The results show that H₂ is dissociated into Two H atoms that are then chemisorbed on β12-borophene via strong covalent bonds. Then, we use Li atom to improve the hydrogen storage performance and modify the hydrogen storage capacity of β12-borophene. Our numerical calculation shows that Li-β12-borophene system can adsorb up to 7 H₂ molecules; while 2Li-β12-borophene system can adsorb up to 14 H₂ molecules and the hydrogen storage capacity up to 10.85 wt %.
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