Reversible hydrogen storage in pristine and Li decorated 2D boron hydride

Motived by the recent experimental fabrication of two-dimensional boron hydride (BH) sheets (Nishino et al., J. Am. Chem. Soc. 2017, 139, 13761), we explore the feasibility of pristine and Li doped BH sheets as a hydrogen storage medium within the framework of density functional theory.