Graphene oxide and lithium amidoborane: a new way to bridge chemical and physical approaches for hydrogen storage

The incorporation of lithium amidoborane (LiAB) into graphene oxide (GO) and the dehydrogenation process of the GO-LiAB complex have been investigated for combining the chemical and physical hydrogen storage approaches. The obtained adsorption energy and minimum energy pathway (MEP) demonstrate that both of the two dominant groups of -O- and OH- contribute to the facile combination of GO and LiAB (GO(3)-LiAB). The GO(3)-LiAB complex has a better dehydrogenation performance than the pristine LiAB, which also indicates the feasibility of doping Li atoms on the GO surface. Atomic charge and bond length analyses match well with the MEP prediction. By dehydrogenation of the GO(3)-LiAB complex, we also achieve uniform metal doping on the GO surface for physisorption of H-2. The GO-Li-(n) products can store up to 5 wt% H-2 and the GO-(Li3N3B3)((n)) can still store 5 wt% H-2. The dehydrogenation product of the GO(3)-LiAB complex has bridged the chemical and physical hydrogen storage approaches to move towards on-board hydrogen storage applications, which expands the scope for designing more efficient hydrogen storage materials