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Hydrogen energy is one of promising non-polluting and renewable energy sources. In this paper, we present a first principal study of hydrogen storage in pure C 60 fullerene cage and Stone-Wales (SW) defective C 60 cages using density functional theory (DFT) with applying both the exchange functional B3LYP and the dispersion correction wb97xd at 6–31+g(d,2p) basis set. In addition, the counterpoise correction is applied, and the basis set superposition error is calculated. The calculations underscore that the hydrogenation binding energy of C 60 cages occurs through an endothermal process for C 60 H in with a hydrogen binding energy of 0.09 eV and through an exothermal process for C 60 H out , C 60 SW 66 H out , and C 60 SW 65 H out , cages with hydrogen binding energies of −2.17 eV, −2.96 eV, and −2.20 eV, respectively. Remarkably, for the first time, the intermediate hydrogen binding energy is found inside C 60 SW 66 H in fullerene, and C 60 SW 65 H in fullerene cages with energies of −0.26 eV and −0.81 eV, respectively. The hydrogen adsorption inside the cavity of C 60 SW 66 fullerene cage is thermodynamically possible below 289.8 K and entire pressure range considered. Our results highlight, for the first time, that the endohedral cavity of C 60 SW 66 is a promising new medium for hydrogen storage due to its binding energies (−0.26 eV) and its hydrogen storage weight percentage (5.3%) that are close to the optimal conditions specified by DOE for commercial use. In addition, this study opens up a new discovery of Stone-Wales defective C 60 fullerene for further endohedral cavity applications. • New insight into endohedral cavity of Stone Wales C 60 SW 66 is reported. • For the first time, a new promising medium for hydrogen storage inside cavity of C 60 SW 66 is proved. • Binding energies of −0.26 eV and hydrogen storage weight percentage up to 5.3% are achieved inside the cavity of C 60 SW 66. • This study opens a new discovery of the SW defective C 60 fullerene for further endohedral cavity applications. [ABSTRACT FROM AUTHOR]