▎ 摘　　要

The main objective of this paper is to investigate hydrogen storage capacity of a novel carbon based nanoporous material composition that is built up by covalently sandwiched fullerene units between parallel graphene sheets. Owing to its micro and meso porous morphology, the recently proposed sandwich-structured material has high surface/weight ratios and superior structural stability. The three-dimensional atomistic models of the sandwiched nanocomposite structures are generated by covalently fusing fullerene units randomly dispersed between the graphene layers which are stacked on each other in a layerwise manner by applying the heat welding method via molecular dynamic simulations. Hydrogen adsorption properties of sandwiched structures are investigated using grand canonical Monte Carlo calculations. Different fullerene types (i.e. C-180, C-320 and C-540) are considered in simulations as sandwich core. The effects of lithium doping on the hydrogen storage performance of the proposed structures are also investigated in simulations. The simulation results show that a lithium-doped sandwiched structure with doping ratio of Li:C = 1:8 can overpass the gravimetric capacity of 5% while an undoped structure can reach the value of 3.83% at 77 K and 1 bar, which underlines the significant hydrogen storage potential of the proposed nanostructured material. Copyright (C) 2016, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.