Porous materials with suitable pore size and dual‐functional sites for benchmark one‐step ethylene purification

Abstract Multiple impurities removal represents one of the most daunting challenges in gas purification, but the attainment of efficient adsorptive separation is hindered by the difficulty in designing adsorbents that could simultaneously capture different impurities. Herein, we revealed a molecular trap within Zn‐trz‐ox (trz = 1,2,4‐triazole; ox = oxalic acid) that featured positive H and negative O sites, and the suitable pore size, which exhibited remarkable one‐step C 2 H 4 purification performance directly from quaternary C 2 H 4 /C 2 H 2 /C 2 H 6 /CO 2 mixtures. The separation selectivities of C 2 H 4 with respect to CO 2 , C 2 H 2 , and C 2 H 6 are 9.8, 2.6, and 2.5, higher than the sole adsorbent yet reported. Meanwhile, polymer grade C 2 H 4 (≥99.95%) could be directly obtained with record C 2 H 4 productivity of 1.5 mol kg −1 , over 10 times higher than that of the previous benchmark material. The deep insight into the binding behavior revealed by simulation studies offers important clues for the design of advanced adsorbent for multiple impurities capture.