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Statistical Insights into MOF Design: A Pillar-Layered MOF with High-Density N/O Sites for One-Step C2 Separation

Xiaoyan Liu,Pengyu Guo,Zhiwei Liu,Borong Zhang,Sijia Li,Xin Liu,Yunling Liu

Although the one-step separation of ethylene from C2 hydrocarbons remains a significant challenge, one-step C2 separation provides a revolutionary breakthrough in cost savings and efficient energy utilization. Recent advances in metal–organic frameworks (MOFs) for achieving one-step C2 separation have been widely recognized. In this work, for the first time, the potential relationship between the structure and properties of MOF materials previously used for one-step C2 separation was revealed from a mathematical statistical perspective. Additionally, the importance of N/O sites in enhancing the selectivity of C2H6/C2H4 separation is elucidated as a supplementary finding. Guided by the above findings, a pillar-layered MOF (JLU-MOF167) was synthesized using a mixed-ligand strategy. The unprecedented layer structure, composed of triazole units and multiple Cd units, provides an optimal thickness that creates a large number of N/O sites. Simultaneously, the tortuous channels between the pillars ensure sufficient interaction space between the molecules and the framework. The excellent structural design enables JLU-MOF167 to exhibit outstanding performance in both C2H2/C2H4 and C2H6/C2H4 separations as well as dynamic separation capabilities. Furthermore, theoretical calculations confirm the critical role of high-density N/O sites in facilitating one-step C2 separation.