High-capacity hydrogen storage medium: Ti doped fullerene

Using density functional theory, it is shown that titanium doped heterofullerene has superior property of hydrogen storage. The single titanium atom lies at a double bond position of C 60 and bonds to four carbons by Dewar interaction. Each titanium atom binds up to six hydrogen molecules. The first and second hydrogen molecules are dissociated to form carbon hydrides with binding energy of −0.43 eV/H. The other four adsorptions are molecular with binding energy of −0.14 eV/H2. For substitutionally dope C 60 with six titanium atoms, the gravimetric density of hydrogen reaches the 7.7 wt% limit necessary for applications in the mobile industry.