Synergistic Electronegative and Nonpolar Sites in a Metal–Organic Framework for Separation of C ₂ H ₄ from a Ternary C ₂ H ₂ /C ₂ H ₆ /C ₂ H ₄ Mixture

The separation of C2H4 from a ternary C2H2/C2H6/C2H4 mixture is critically important in the chemical industry, yet it remains a significant challenge because of their highly similar physical properties. In this work, we introduce a MOF-based adsorbent (Zn-BPT-BPDC) that incorporates synergistic electronegative and nonpolar adsorption sites to promote the efficient one-step separation of C2H4 from the ternary mixture. Zn-BPT-BPDC exhibits higher adsorption capacities for C2H2 and C2H6 than for C2H4, demonstrating superior competitive adsorption selectivity for both C2H2/C2H4 and C2H6/C2H4 mixtures. Dynamic breakthrough studies demonstrate its excellent performance in the one-step purification of C2H4 from the ternary gas mixture. Furthermore, theoretical calculations and molecular simulations elucidate that the enhanced binding affinities for C2H2 and C2H6 arise from the synergistic interactions with the tailored electronegative and nonpolar sites within the framework of Zn-BPT-BPDC. This adsorbent demonstrates considerable promise for industrial use in the separation of C2H4 from gas mixtures.