Molecular hydrogen storage in fullerenes - A dispersion-corrected density functional theory study

H-2 physisorption within curved carbon nanomaterials for potential fuel storage on board vehicles is studied using dispersion-corrected Density Functional Theory. Full C-n (n = 20, 60, 180, 540, 960) fullerenes were considered along with single-walled carbon nanotubes ((3,3), (5,5), (9,9)) and graphene to investigate the effects of curvature, confinement, platinum and non-metal (B, N, O) dopants, C-fullerene-H-2 and H-2-H-2 distances, H-2 orientation on C-fullerene-H-2 interactions. The study mainly focuses on H-2 stored within the fullerene with some investigation into external H-2. A significant attractive C-fullerene-H-2 interaction energy of -28 kJ/mol is observed for H-2 in curved carbon nanomaterials where H-2 molecules are located ca. 2.9 angstrom from carbon atoms in a highly confined system. Dopants have the potential to increase the favourability of C-fullerene-H-2 interactions when multiple H-2 molecules are present by affecting the orientation of H-2 molecules within the carbon nanomaterial. This paper presents analysis of several carbon nanosystems and then proposes possible materials for H-2 storage on board vehicles. Crown Copyright (C) 2016 Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC. All rights reserved.