Ca functionalized N-doped porphyrin-like porous C 60 as an efficient material for storage of molecular hydrogen.

It is widely known that decorating metal atoms on defective carbon nanomaterials is a useful approach to enhance the hydrogen storage capacity of these systems. Herein, density functional theory calculations are used to determine the H 2 storage capacity of Ca functionalized nitrogen incorporated defective C 60 fullerenes (Ca 6 C 24 N 24 ). The strong binding, uniform distribution, and significant positive charges of the Ca atoms make this system effective material for storage of H 2 . Ca 6 C 24 N 24 may adsorb a maximum of 6 hydrogen molecules per Ca atom, yielding a total gravimetric density of 7.7 wt %.