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

Abstract

In the current study, first-principles calculations are used to determine the stability of B₄₀ fullerene decorated with Sc or Ti atoms and its applications in storing and separating CH₄ from gas mixtures. Our calculations indicate that the metal atoms are unlikely to cluster on the B₄₀. Furthermore, the metal decorated B₄₀ fullerenes can adsorb up to 24 CH₄ molecules with a gravimetric density of about 35 %. The decorated B₄₀ fullerenes are also useful for purifying CH₄ from CH₄ /X (X = CF₄, N₂, CO₂, H₂, He, Ne, and Ar) gas mixtures.