???????A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene

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.

Automated summary

The study investigates the adsorption and storage of methane on Sc-decorated boron-rich C48B12 fullerene through first principles computations. It is found that Sc atoms preferentially bind to hexagonal holes of C48B12, allowing for a high gravimetric density of methane storage. The results suggest that Sc-decorated C48B12 is an ideal material for methane storage.