A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene

In the current study, first-principles calculations are used to determine the stability of B 40 fullerene decorated with Sc or Ti atoms and its applications in storing and separating CH 4 from gas mixtures. Our calculations indicate that the metal atoms are unlikely to cluster on the B 40 . Furthermore, the metal decorated B 40 fullerenes can adsorb up to 24 CH 4 molecules with a gravimetric density of about 35 %. The decorated B 40 fullerenes are also useful for purifying CH 4 from CH 4 /X (X = CF 4 , N 2 , CO 2 , H 2 , He, Ne, and Ar) gas mixtures.