Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials

Abstract

By the incorporation of C atoms into (BN)(12) fullerene, our theoretical investigation shows that carbon doped boron nitride cages (BNC) can achieve a high hydrogen storage amount of 7.43 wt%, and dehydrogenation of the corresponding BNC hydrides (BNC(H)) is thermodynamically favored for practical applications of hydrogen energy, making BNC competitive candidates for hydrogen storage materials.