High-throughput computational screening of adsorbents and membrane materials for acetylene capture

JP Yuan and C Niu and M Li and H Wang, MICROPOROUS AND MESOPOROUS MATERIALS, 348, 112396 (2023).

DOI: 10.1016/j.micromeso.2022.112396

Adsorption-based and membrane-based separation technologies have attracted much attention in acetylene purification due to their low energy consumption and environmental friendliness. Herein, through high -throughput Monte Carlo simulations, we sweep through a total of 5039 materials available in crystal database and find that as many as 165 of them are potential acetylene-type adsorbents. Based on the first- principles force field, three structures with open metal sites were determined to have high adsorption capacity, surpassing that of CuBTC. An adsorption mode map of the trapped acetylene is depicted. Then, high- throughput molecular dy-namics simulations were carried out to calculate the diffusion behavior of selected membrane materials and the Robeson Upper Bound for C2H2/CO2 was plotted. The diffusion path reveals the transition of the confined space of acetylene molecule from anion pillar to A-type channel and then to B-type channel in nanopores in a simple cubic topology. Moreover, data-driven exploration reveals that the H, O, and F atoms in the pores are preferential adsorption sites. As demonstration, the extreme gradient boosting model can accurately predict the loading of C2H2, and the decision tree model was used to show an optimal selection path (RE/T > 0.118, PLD <= 6.831 angstrom, GSA > 2724.7 m2/g) for the permeability of membrane materials.

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