High methane storage capacity of porous carbon nitride fullerenes decorated with transition metals: A DFT investigation

This investigation employs DFT calculations to examine the potential of transition metal-decorated porous carbon nitride fullerenes CH 4 storage. Ab initio molecular dynamics simulations confirm the structural stability of the decorated fullerenes. Each decorated metal atom can adsorb four CH 4 molecules, resulting in a high gravimetric density of approximately 40% wt. The nature of interactions between CH 4 and the decorated metal atoms is explored using the quantum theory of atoms in molecules, partial density of states, and electron density difference analyses. The effects of ambient temperature and pressure, as well as fullerene dimerization, on CH 4 storage are also discussed.