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Single-layered fluorinated graphene nanopores for H2/CH4 and H2/CO2 separation with high efficiency and selectivity

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Abstract

The utilization of hydrogen gas (H2) as an energy resource is a critical alternative to relieve the current greenhouse effect exacerbated by the excessive use of fossil fuels. The production of pure H2 is usually achieved by its separation from H2/CH4 and H2/CO2 mixtures; however, such process still represents a great challenge due to the inevitable contamination that occurs after the membrane sieving. Here, we investigate the ability of a 2-dimensional material, a nanoporous fluorinated graphene (F-GRA), to perform the separation of H2/CH4 and H2/CO2 using molecular dynamics simulations. We generated three representative nanopores with different morphologies in F-GRA sheets to separately explore their sieving performances for the H2 separation in the H2/CH4 and H2/CO2 mixtures. Our results revealed that the three F-GRA pores have an excellent performance for the H2/CH4 separation, displaying a high permeance for H2 (over 104 GPU) and a complete rejection for CH4; these results suggest an ideal permeability and selectivity for these 2D systems. Additionally, two F-GRA pores, namely, pore2 and pore3, also displayed high separation performance in the case of the H2/CO2 mixture, while the remaining pore, namely, pore1, exhibit poor performance due to the tight obstruction of the CO2 gas inside the nanopore. Combined, our findings exploit the utilization of the nanoporous F-GRA 2D material for the separation of H2/CH4 and H2/CO2 gas mixtures, which might open new possibilities for the future of gas sieving membrane preparation.

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Acknowledgements

We thank Shuming Zeng for helping with the manuscript.

Funding

Zonglin Gu acknowledges the support of the National Natural Science Foundation of China (No. 12104394), the Natural Science Foundation for Colleges and Universities in Jiangsu Province (No. 21KJB140024), and the Youth Hundred Talents Program of Yangzhou University. Lu Liu acknowledges the support of the Science and Technology Attack Projects of Henan Province (No. 222102310387).

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Authors and Affiliations

  1. College of Physical Science and Technology, Yangzhou University, Yangzhou, 225009, Jiangsu, China

    Tian Wang & Zonglin Gu

  2. Henan Provincial Key Laboratory for Kidney Disease and Immunology, Henan Provincial People’s Hospital, Zhengzhou, 450003, Henan, China

    Lu Liu

  3. School of Chemical Sciences, Meritorious Autonomous University of Puebla (BUAP), University City, 72570, Puebla, Mexico

    Jose Manuel Perez-Aguilar

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  1. Tian Wang
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  2. Lu Liu
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Contributions

Zonglin Gu conceived the concept and designed the study. Zonglin Gu and Tian Wang carried out the theoretical calculations and analysis. Zonglin Gu, Jose Manuel Perez-Aguilar, and Lu Liu co-wrote the paper. All authors discussed the results and commented on the manuscript.

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Correspondence to Jose Manuel Perez-Aguilar or Zonglin Gu.

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Wang, T., Liu, L., Perez-Aguilar, J.M. et al. Single-layered fluorinated graphene nanopores for H2/CH4 and H2/CO2 separation with high efficiency and selectivity. J Mol Model 28, 403 (2022). https://doi.org/10.1007/s00894-022-05400-8

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