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

Key Points

High gravimetric density of methane storage reaches approximately 40% wt with transition metal decoration.
Ab initio molecular dynamics confirm the structural stability of the porous carbon nitride fullerenes.
Interactions between methane and metal atoms are analyzed using quantum theory and electron density methods.
Findings may indicate new directions for methane storage technologies in energy applications.

Abstract

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.

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

Key Points

Abstract

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