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Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation

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Abstract

Nanoporous graphene is being regarded as a promising candidate for reliable gas separation and purification applications. In the present research, the permeation barrier, selectivity and all thermodynamic functions for passing of four different molecules including CH4, H2S, N2 and CO2 gases on four types of porous graphene which is doped by two, three and six nitrogen atoms using quantum mechanical modelling, based on the density functional theory, B97D, and cc-pVTZ basis set have been evaluated. We find that the permeation barrier of all studied gases especially carbon dioxide decreased by considering the functionalized porous graphene by two, three and six nitrogens–doped, respectively. The results of our study propose using a porous graphene sheet as highly efficient and highly selective membranes for gas separations.

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Code availability

The calculations have been carried out using the Chemistry Computation Center at Shahid Beheshti University by employing Gaussian 003 and Gauss View Version 6 provided by Gaussian, Inc.

Funding

This research was funded by the Research Council of Alzahra University (Grant No. 1431).

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Physics and Chemistry, Alzahra University, Tehran, Iran

    Mina Ghiasi, Parisa Zeinali & Samira Gholami

  2. Department of Chemistry, Faculty of Science, Shahid Beheshti University, G. C., Evin, Tehran, 19839-63113, Iran

    Mansour Zahedi

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  1. Mina Ghiasi
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  2. Parisa Zeinali
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  3. Samira Gholami
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  4. Mansour Zahedi
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Contributions

Mina Ghiasi: Conceptualization, Methodology, Software, Writing- Reviewing and Editing, Supervision, Validation.

Parisa Zeinali: Data curation, Writing- Original draft, Software.

Samira Gholami: Data curation, Writing- Original draft, Software.

Mansour Zahedi: Software, Reviewing and Editing

Corresponding author

Correspondence to Mina Ghiasi.

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Ghiasi, M., Zeinali, P., Gholami, S. et al. Separation of CH4, H2S, N2 and CO2 gases using four types of nanoporous graphene cluster model: a quantum chemical investigation. J Mol Model 27, 201 (2021). https://doi.org/10.1007/s00894-021-04812-2

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