An investigation of halogen induced improvement of β12 borophene for Na/Li storage by density functional theory.

Pristine and halogen doped β12 borophene, as anode of lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs), was considered by first-principles study based on density functional theory. Li and Na were adsorbed on β12 borophene with adsorption energies of -3.18 eV and -2.