Screening of pure silica zeolites with high ethane/ethylene separation selectivity by simulations and experiments

Abstract The advancement of ethane (C 2 H 6 )‐selective materials offers the potential for developing energy‐efficient adsorptive separation processes to obtain high‐purity ethylene (C 2 H 4 ) directly. However, these materials still suffer challenges of low selectivity, high cost, and poor stability. Herein, we presented a commercially scalable and stable MFI topology zeolite material (TS‐1) with excellent ideal adsorption solution theory (IAST) selectivity (2.07) and separation potential (0.64 mmol g −1 ). Polymer‐grade ethylene (99.9%) could be afforded with the productivity of 11.5 L kg −1 through the adsorption column packed with TS‐1 material. Additionally, pure silica zeolite with DOH topology with excellent IAST selectivity (2.93) and separation potential (1.64 mmol g −1 ) was discovered by high‐throughput screening via the combination of experiments and simulations. These findings highlight that pure silica zeolites hold promise as C 2 H 6 ‐selective adsorbents for large‐scale implementation for one‐step C 2 H 4 purification.