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

• Published in: Journal of molecular graphics & modelling Vol. 106; p. 107909
• Main Authors: Baykasoglu, Cengiz, Mert, Humeyra, Deniz, Celal Utku
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.07.2021
• Subjects: Adsorption; Doping; GCMC; Methane; Porous carbon; Methane; Porous carbon; GCMC; Adsorption; Doping
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2021.107909

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. [Display omitted] •Methane physisorption in fullerene pillared graphene nanocomposites (FPGNs) was investigated.•Different forms of fullerenes were used as pillars to adjust porosity and enhance the uptake capacity.•Different doping ratios were also considered to improve the storage performances of FPGNs.•GCMC simulations were performed to investigate methane adsorption of FPGNs.•FPGNs are promising candidates for future ultra-lightweight methane storage applications.