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A stable metal-organic framework with oxygen site for efficiently trapping acetylene from acetylene-containing mixtures

Yan Zhang,Xiaoyu Deng,Xinran Li,Xing Liu,Peixin Zhang,Lihua Chen,Zhihong Yan,Jun Wang,Shuguang Deng

Highly selective separation of acetylene from various other gases (e.g., carbon dioxide and methane) is of great importance in the petrochemical industry but remains a challenge due to their similar sizes and physical properties. Herein, we reported a microporous metal − organic framework Zn 4 O(NTB) 2 (H 3 NTB = 4,4′,4″-nitrilotribenzoicacid acid), features oxygen binding sites explored for C 2 H 2 capture and separation. A high C 2 H 2 uptake of 2.62 mmol g −1 combined with excellent selectivity of C 2 H 2 /CO 2 (4.8) and C 2 H 2 /CH 4 (21.6) under ambient conditions (i.e., 50:50 mixture at 298 K and 1 bar) was realized. Moreover, the grand canonical Monte Carlo (GCMC) simulations and first-principles density functional theory (DFT) calculations have identified that the high C 2 H 2 capture and selectivity ascribe to oxygen sites on the pores (C–H…O interaction). Dynamic breakthrough experiments comprehensively demonstrate that Zn 4 O(NTB) 2 is a promising adsorbent for practical C 2 H 2 /CO 2 and C 2 H 2 /CH 4 separation.