Abstract
The adsorption and storage of methane (CH4) on Sc-decorated boron-rich C48B12 fullerene are studied using first-principles computations. Sc atoms are found to be preferentially deposited on the hexagonal holes of C48B12 with a high binding energy. The C48B12 fullerene covered with six Sc atoms may hold up to 24 CH4 molecules with a gravimetric density of 39 wt% and an average adsorption energy of −0.41 eV/CH4. The obtained gravimetric density is close to the target set by US Department of Energy. Our calculations showed that Sc-decorated C48B12 is an ideal material for methane storage.
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