LAUSR

Abstract Doping heteroatoms and producing defects are perfect methods to improve the hydrogen storage property of TM-decorated carbon materials. In this view, four novel Sc/Ti-decorated and B- substituted defective C60 fullerenes (B24C24) are explored. The special stability, large specific surface, uniform distribution of the metal and positively charged states make these four fullerenes have high hydrogen storage capacities. Especially, each Sc atom in Sc6B24C24(B4) can adsorb up to five H2 molecules with a storage capacity of 6.80 wt %. The adsorbed H2 molecules in Sc6B24C24(B4)–30H2 begin to relax at 190 K and are 100% released at 290 K. Moreover, a comparative study is carried out for hydrogen storage properties of Sc-decorated B4, C4, or N4 coordination environments. These results provide a new focus on the nature of B-, and N-substituted defective carbon nanomaterials.