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Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations

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Abstract

Context

The adsorptive separation performances of fullerene pillared graphene nanocomposites (FPGNs) with tunable micro and meso porous morphology are investigated for the binary mixtures of CH4, H2, CO2 and N2 by using grand canonical Monte Carlo (GCMC) simulations. Different fullerene types are considered in designs as pillar to investigate the effects of porosity on the gas separation performances of FPGNs, and the GCMC simulations are performed for an equimolar binary mixture of CO2/H2, CO2/CH4, CO2/N2 and CH4/H2 inspired by industrial gas mixtures. It is found that CO2/N2, CO2/H2 and CH4/H2 selectivity of FPGNs are about 72, 410 and 145 at 298 K and 1 bar, which are higher than those for several adsorbent materials reported.

Methods

Five different FPGN models which contain covalently bonded periodical fullerene and graphene units were constructed using C60, C180, C320, C540 and C720 fullerenes, followed by geometry optimization using Open Babel. All GCMC simulations of adsorption were performed in the RASPA. The adsorption isotherms of FPGNs for pure gases are comparatively examined, and their performances are discussed based on the pore structure and isosteric heat of adsorption. Then, the separation factors of FPGNs for equimolar binary mixtures of these gases are elucidated from the difference in the heat of adsorption and the adsorption selectivity.

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Data availability

The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Faculty of Engineering, Department of Polymer Materials Engineering, Hitit University, Çorum, Türkiye

    Humeyra Mert

  2. Faculty of Engineering, Department of Chemical Engineering, Hitit University, Cevre Yolu Avenue, 19030, Çorum, Türkiye

    Celal Utku Deniz

  3. Faculty of Engineering, Department of Mechanical Engineering, Hitit University, Cevre Yolu Avenue, 19030, Çorum, Türkiye

    Cengiz Baykasoglu

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Humeyra Mert: Conceptualization, Methodology, Investigation, Visualization, Writing—Review & Editing

Celal Utku Deniz: Methodology, Software, Investigation, Visualization, Writing—Original Draft

Cengiz Baykasoğlu: Conceptualization, Methodology, Investigation, Writing—Review & Editing, Supervision.

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Correspondence to Celal Utku Deniz or Cengiz Baykasoglu.

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Mert, H., Deniz, C.U. & Baykasoglu, C. Adsorptive separation of CH4, H2, CO2, and N2 using fullerene pillared graphene nanocomposites: Insights from molecular simulations. J Mol Model 29, 315 (2023). https://doi.org/10.1007/s00894-023-05715-0

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  • DOI: https://doi.org/10.1007/s00894-023-05715-0

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