Theoretical studies on hydrogen adsorption properties of lithium decorated diborene (B2H4Li2) and diboryne (B2H2Li2)

► Boron hydrides analogues to acetylene and ethylene are found to form lithiated complexes. ► B2H2Li2 is found to have a B-B triple bond whereas B2H4Li2 is found to have B-B double bond. ► Lithium sites are found to carry partial positive charges which can adsorb molecular hydrogen efficiently. ► The model one-dimensional nanowire is found to have good hydrogen adsorption capacity with 9.68 wt%.