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 C 2 H 4 from a ternary C 2 H 2 /C 2 H 6 /C 2 H 4 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 C 2 H 4 from the ternary mixture. Zn-BPT-BPDC exhibits higher adsorption capacities for C 2 H 2 and C 2 H 6 than for C 2 H 4, demonstrating superior competitive adsorption selectivity for both C 2 H 2 /C 2 H 4 and C 2 H 6 /C 2 H 4 mixtures. Dynamic breakthrough studies demonstrate its excellent performance in the one-step purification of C 2 H 4 from the ternary gas mixture. Furthermore, theoretical calculations and molecular simulations elucidate that the enhanced binding affinities for C 2 H 2 and C 2 H 6 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 C 2 H 4 from gas mixtures.