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/content/aip/journal/adva/6/7/10.1063/1.4960330
2016-07-28
2016-12-03

Abstract

With the great success in Si atoms doped C fullerene and the well-established methods for synthesis of hydrogenated carbon fullerenes, this leads naturally to wonder whether Si-doped fullerenes are possible for special applications such as hydrogen storage. Here by using first-principles calculations, we design a novel high-capacity hydrogen storage material, HSiC heterofullerene, and confirm its geometric stability. It is found that the HSiC heterofullerene has a large HOMO-LUMO gap and a high symmetry, indicating it is high chemically stable. Further, our finite temperature simulations indicate that the HSiC heterofullerene is thermally stable at 300 K. H molecules would enter into the cage from the Si-hexagon ring because of lower energy barrier. Through our calculation, a maximum of 21 H molecules can be stored inside the HSiC cage in molecular form, leading to a gravimetric density of 11.11 wt% for 21H@HSiC system, which suggests that the hydrogenated SiC heterofullerene could be suitable as a high-capacity hydrogen storage material.

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