Grand canonical Monte Carlo simulations of methane adsorption in fullerene pillared graphene nanocomposites
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Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Porous carbon, Adsorption, Methane, Doping, GCMC
Kaynak
Journal Of Molecular Graphics & Modelling
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
106
