Theoretical design of Salen–metal-based materials for highly selective separation of C2H2/C2H4

Abstract

C2H4 is an essential industrial organic chemical. Efficiently removing C2H2 from C2H2/C2H4 mixtures is a significant challenge. Introducing a Salen–metal unit into porous materials is a practical way to separate gas mixtures. In this work, we used density functional theory (DFT) and grand canonical Monte Carlo (GCMC) method investigated the performances of different Salen–metal complexes in separating C2H2 from C2H4. The gas adsorption energies of fourteen Salen–metal complexes were systemically studied. Two complexes, Salen–Mn (II) and Salen–Ni (II), exhibited superior adsorptive selectivity in capturing C2H2 and C2H4. This result will be helpful for developing porous materials for the efficient removal of C2H2 from C2H2/C2H4 mixtures.