Metal–Organic Framework Containing Planar Metal-Binding Sites: Efficiently and Cost-Effectively Enhancing the Kinetic Separation of C2H2/C2H4

One of the emerging problems plaguing the chemical industry today is the efficient and cost-effective separation of C 2 hydrocarbons. In order to help address this problem, we report a new material, NbU-1, constructed by extremely cheap starting materials. The special structural characteristics of NbU-1 such as the planar, mixed-valence copper clusters and Lewis-basic adsorption channels enforce interactions with acetylene molecules that lead to the highest kinetic separation efficiency for C 2 H 2 /C 2 H 4 . Via DFT-D calculations, it is indicated that C 2 H 2 molecules are adsorbed onto the two adjacent Cu(I) centers, but not the usual single open metal sites of Cu centers. The reported results not only provide information for a deep investigation into the separation mechanism but also offer an alternative strategy for preparing cost-effective materials that can perform highly efficient separations of light hydrocarbons.