Efficient C3H6/C3H8 Separation in a Scalable Adenine-Based Metal–Organic Framework

Propylene/propane (C3H6/C3H8) separation remains a major challenge because of the substantial energy input required to produce polymer-grade C3H6. Here, we report a scalable adenine-based metal–organic framework, Cu-AD-HEA, that enables efficient C3H6/C3H8 separation through a confined pore environment featuring distinct corner cavities. Its Z-shaped pore channels integrate corner-cavity confinement, pore-space partitioning by phenylene diacetate linkers, and multiple Lewis basic sites from adenine ligands, thereby creating a confined recognition environment for selective C3H6 adsorption over C3H8. Breakthrough experiments using equimolar C3H6/C3H8 mixtures demonstrate effective dynamic separation performance, affording a C3H6 working capacity of 1.91 mmol g–1. Molecular simulations reveal that both guest molecules occupy similar pore regions, whereas C3H6 is preferentially recognized through stronger cooperative host–guest interactions within the corner cavities. Moreover, a two-bed pressure-swing adsorption process further confirms the practical capability of Cu-AD-HEA for the coproduction of high-purity C3H6 and C3H8.