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Selective O2/N2 Separation Using Grazyne Membranes: A Computational Approach Combining Density Functional Theory and Molecular Dynamics

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Submitted:

26 November 2024

Posted:

27 November 2024

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Abstract
The separation of oxygen (O2) and nitrogen (N2) from air is a process of utmost importance today, as both species are vital for numerous fundamental processes essential for our development. Membranes designed for selective molecule separation have become the material of choice for re-searchers, primarily due to their ease of use. The present study proposes grazynes, 2D car-bon-based materials consisting of sp and sp2 C atoms, as suitable membranes for separating O2 and N2 from air. By combining static density functional theory (DFT) calculations with molecular dynamics (MD) simulations, we address this issue through a comprehensive examination of the thermodynamic, kinetic, and dynamic aspects of molecule diffusion across the nano-engineered pores of grazynes. The studied grazyne structures have demonstrated the ability to physisorb both O2 and N2, preventing material saturation, with diffusion rates exceeding 1 s-1 across a tem-perature range of 100-500 K. Moreover, they exhibit a selectivity of ca. 2 towards O2 at 300 K. In-deed, MD simulations with equimolar mixtures of O2:N2 indicated a selectivity towards O2 in both grazynes with ca. twice as many O2 filtered molecules in the [1],[2]{2}-grazyne and with O2 representing ca. 88% of the filtered gas in the [1],[2]{(0,0)2}-grazyne. [1],[2]{2}-grazyne shows higher permeability for both molecules compared to the other grazyne, with O₂ demonstrating particularly enhanced diffusion capacity across both membranes. Further MD simulations in-corporating CO2 and Ar confirm O2 enrichment, particularly with [1],[2]{(0,0)2}-grazyne, which increased the presence of O2 in the filtered mixture by 26% with no evidences of CO2 molecules.
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Subject: Chemistry and Materials Science  -   Materials Science and Technology
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
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