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

Baykaşoğlu, Cengiz; Mert, Humeyra; Deniz, Celal Utku

doi:10.1016/j.jmgm.2021.107909

Cited by 6 publications

(5 citation statements)

References 71 publications

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“…The adsorption behavior of methane in carbon-based nanostructures has been studied by a number of researchers (Kang et al, 2011;Tinni et al, 2012;Akkutlu and Fathi, 2012;Wu et al, 2015;Lin et al, 2017;Zhao et al, 2019;Baykasoglu et al, 2021;Cheng et al, 2021;Taheri and Pour, 2021;Xu et al, 2022). For instance, Wu et al (2015) used molecular dynamics (MD) simulations to investigate the adsorption and displacement of CH 4 by CO 2 and N 2 in slit pores composed of graphite slabs and with pore sizes of 7 Å, 10 Å, 15 Å and 20 Å based on the "united atom" models.…”

Section: Introductionmentioning

confidence: 99%

Understanding gas-enhanced methane recovery in graphene nanoslits via molecular simulations

et al. 2023

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Shale gas and coalbed methane are energy sources that mainly consist of methane stored in an adsorbed state in the pores of the organic-rich rock and coal seams. In this study, the graphene nanoslit model is employed to model the nanometer slit pores in shale and coal. Grand canonical Monte Carlo and molecular dynamics modeling methods are used to investigate the mechanisms of adsorption and displacement of methane in graphenebased nanoslit pores. It is found that as the width of the slit pore increases, the adsorption amount of gas molecules increases, and the number density profile of adsorbed methane molecules alters from monolayer to multilayer adsorption. The minimum slit pore width at which methane molecules can penetrate the slit pore is determined to be 0.7 nm. Moreover, it is demonstrated that by lowering the temperature, the adsorption rate of the methane increases since the adsorption is an exothermic process. Enhancing methane recovery was investigated by the injection of gases such as CO 2 and N 2 to displace the adsorbed methane. The comparison of adsorption isotherms of gas molecules provides the following order in terms of the amount of adsorption, CO 2 > CH 4 > N 2 , for the same slit pore width and the same temperature and pressure conditions.

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Section: Introductionmentioning

confidence: 99%

Understanding gas-enhanced methane recovery in graphene nanoslits via molecular simulations

et al. 2023

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“…A variation of the pillared graphene system considers fullerenes instead of nanotubes placed between the graphene sheets. In [ 112 ], the authors considered this variation and studied methane adsorption with adjustable micro and mesoporous morphology. Their simulations via grand canonical Monte Carlo simulations revealed that this system is suitable for methane storage.…”

Section: Adsorption Of Molecules On Pristine or Nonmetal Functionalized Systemsmentioning

confidence: 99%

“…These structures are labeled as Sandwiched Graphene-Fullerene Composite (SGFC) and have a promising potential for methane storage applications. This Li-doped nanostructure could be considered suitable host materials for lightweight methane storage devices [ 112 ]. The same SGFC, both undoped and Li-doped, has been explored in terms of its hydrogen adsorption capacity.…”

Section: Adsorption Of Molecules On Pristine or Nonmetal Functionalized Systemsmentioning

confidence: 99%

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

2021

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The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area for gas adsorption. This review focuses on the reports (experimental or theoretical) of systems using these structures decorated with transition metals for mainly pollutant molecules’ adsorption. Furthermore, we aim to present the expanding application of nanomaterials on environmental problems, mainly over the last 10 years. We found a wide range of pollutant molecules investigated for adsorption in carbon nanostructures, including greenhouse gases, anticancer drugs, and chemical warfare agents, among many more.

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“…Recently, the family of nanostructured carbons has been expanded to include graphenerelated materials as an adsorbent, which have been reported to adsorb methane [30,31]. In general, graphene sheets (GS) have smaller surface areas and micro-pore volumes than activated carbon, and it is often assumed that they have a maximal surface area of about 2630 m 2 /g, which is many times greater than those in previously published studies performed only on reduced graphene oxide (r-GO) samples [14,30,31]. In a previous study [15], we found that GS and activated carbon have similar isosteric heat of methane adsorption and interaction energy between adsorbates.…”

Section: Introductionmentioning

confidence: 99%

Experimental Studies of Methane Adsorption on Activated Carbon and 3D Graphene Materials

Zhu,

Zhang

2023

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Two kinds of slit pore carbon materials, namely activated carbon (AC) and 3D graphene materials (3D-GS), were purchased to examine their methane storage capabilities. The structural analysis and characterization of AC and 3D-GS were carried out using X-ray diffraction (XRD), scanning electron microscopy (SEM), the X-ray energy dispersive spectrum (EDS), and N2 adsorption/desorption isotherms. Additionally, a thermodynamic framework was employed in the Henry’s law region to evaluate the potential well between the adsorbed fluid and adsorbent. The adsorption behavior of methane on two materials at room temperature and high pressure was also investigated. The results show that the Toth equation is the most suitable model for predicting adsorption isotherms than the Langmuir and L-F equations and determines that the absolute uptake of methane storage on AC and 3D-GS are, respectively, 7.86 mmol·g−1 and 8.9 mmol·g−1 at 298 K and 35 bar. In the Henry’s law region, the isosteric heat of methane adsorption on 3D-GS is larger than that of AC. Meanwhile, the potential well between methane and carbon-based materials decreases as the temperature increases. This indicates that the capacity of methane uptake is enhanced at lower temperatures, which is consistent with the measurements of adsorption isotherms. The research concludes that the 3D-GS is more suitable as a material storage medium than AC. This study provides valuable theoretical guidance for exploring the potential of methane storage on slit pore carbon-based material.

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

Cited by 6 publications

References 71 publications

Understanding gas-enhanced methane recovery in graphene nanoslits via molecular simulations

Understanding gas-enhanced methane recovery in graphene nanoslits via molecular simulations

Carbon Nanostructures Doped with Transition Metals for Pollutant Gas Adsorption Systems

Experimental Studies of Methane Adsorption on Activated Carbon and 3D Graphene Materials

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