Impact of Al Distribution on Ethylene/Ethane Selective Separation over Aluminosilicate Zeolites: A High-throughput Theoretical Study

doi:10.1007/s40242-026-5183-4

Abstract

Abstract: Traditional ethylene/ethane separation methods are extremely energy-intensive and involve complex procedures. The development of more efficient and energy-saving adsorption materials is of great significance. Zeolites, with their high surface area, unique pore structure, and tunable composition, are promising cost-effective adsorbents. Doping Al atoms into zeolites increases adsorption sites and introduces extra-framework cations, which enhance ethylene selectivity. However, the effect of Al distribution on ethylene adsorption performance remains understudied. In this work, we performed high-throughput grand canonical Monte Carlo (GCMC) simulations on various zeolite configurations with different Al distributions and Si/Al ratios. Our results show that ethylene capacity and selectivity are maximized when Al atoms are both dispersed and all located within adsorption channels. We identified 52 candidate configurations with high ethylene capacity and selectivity that are superior to commercial zeolite materials. This study provides valuable theoretical guidance for designing advanced ethylene-selective separation materials.

Key words: Zeolite, Aluminosilicate, Al distribution, Ethylene/ethane separation, High-throughput calculation

CHEN Yaxin, LI Lin, WANG Jiaze, LI Yi. Impact of Al Distribution on Ethylene/Ethane Selective Separation over Aluminosilicate Zeolites: A High-throughput Theoretical Study[J]. Chemical Research in Chinese Universities, 2026, 42(1): 167-175.

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