Grand Canonical Monte Carlo Simulation of Hydrogen Adsorption in Different Carbon Nano Structures

摘要

Grand Canonical Monte Carlo (GCMC) simulations are performed to studyhydrogen physisorption in different nano carbon porous materials made up ofdifferent substructures including carbon nanotubes (CNT), graphene sheets andC60. Hydrogen weight percentage (wt%) at different temperatures with pressureranging from 1 to 20MPa are predicted. Fugacity and quantum effects on hydrogenadsorption are investigated. Different structural dimensions including thesizes of the substructures and spacing between the substructures are used tostudy the geometrical effects on hydrogen storage capacity in carbon materials.The calculated results generally agree well with available data from othercalculations. It is concluded that CNT arrays, graphite nanofibers (GNF) andC60 intercalated graphite (CIG) are not promising to reach the DOE 6.5 wt%target at room temperature. It is also found that the quantum effect issignificant in low temperature hydrogen adsorption and different treatments toaccount for the quantum effect also influence the predicted wt% differently.