|
The adsorption and storage of methane (CH4) on Sc-decorated boron-rich C48B12 fullerene are studied using firstprinciples
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.
|