吸附
乙烯
三元运算
离子
材料科学
水准点(测量)
密度泛函理论
化学工程
化学
物理化学
计算化学
有机化学
计算机科学
催化作用
大地测量学
工程类
程序设计语言
地理
作者
Yunjia Jiang,Yongqi Hu,Binquan Luan,Lingyao Wang,Rajamani Krishna,Hao‐Fei Ni,Xin Hu,Yuanbin Zhang
标识
DOI:10.1038/s41467-023-35984-5
摘要
Abstract Ethylene (C 2 H 4 ) purification from multi-component mixtures by physical adsorption is a great challenge in the chemical industry. Herein, we report a GeF 6 2- anion embedded MOF (ZNU-6) with customized pore structure and pore chemistry for benchmark one-step C 2 H 4 recovery from C 2 H 2 and CO 2 . ZNU-6 exhibits significantly high C 2 H 2 (1.53 mmol/g) and CO 2 (1.46 mmol/g) capacity at 0.01 bar. Record high C 2 H 4 productivity is achieved from C 2 H 2 /CO 2 /C 2 H 4 mixtures in a single adsorption process under various conditions. The separation performance is retained over multiple cycles and under humid conditions. The potential gas binding sites are investigated by density functional theory (DFT) calculations, which suggest that C 2 H 2 and CO 2 are preferably adsorbed in the interlaced narrow channel with high aff0inity. In-situ single crystal structures with the dose of C 2 H 2 , CO 2 or C 2 H 4 further reveal the realistic host-guest interactions. Notably, rare C 2 H 2 clusters are formed in the narrow channel while two distinct CO 2 adsorption locations are observed in the narrow channel and the large cavity with a ratio of 1:2, which accurately account for the distinct adsorption heat curves.
科研通智能强力驱动
Strongly Powered by AbleSci AI