Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites

The objective of this study is to investigate the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) with adjustable micro and meso porous morphology and high surface/weight ratios. Different types of fullerenes are considered as pillar units to adjust the porosity of FPGNs. The gravimetric, volumetric and deliverable methane storage capacities of FPGNs are examined using grand canonical Monte Carlo (GCMC) simulations. The lithium doping strategy is also employed to further improve the methane adsorption performance of FPGNs. GCMC simulations revealed that FPGNs have promising potential for methane storage applications with the appropriate selection of design parameters. In particular, the simulation results demonstrated that the gravimetric absolute methane uptake of FPGNs could reach 12.5 mmol/g at 298 K and 40 bars and, this value could be increased up to 19.7 mmol/g with appropriate doping ratio under the same conditions. (c) 2021 Elsevier Inc. All rights reserved.

Automated summary

The study investigates the methane adsorption performance of fullerene pillared graphene nanocomposites (FPGNs) by adjusting the porosity with different types of fullerenes as pillar units. Grand canonical Monte Carlo (GCMC) simulations are used to examine the storage capacities of FPGNs and lithium doping is employed to enhance methane adsorption performance. The results show promising potential for methane storage applications with the selection of appropriate design parameters and doping ratios.