Energy‐Efficient Separation of Xylene Isomers through Stacked 1‐Aminopyrene Polymer Composite

Abstract Developing high‐performance adsorbents for energy‐efficient separation of xylene isomers has important research and application value. Identification and separation of xylene isomers (PX, MX, and OX) at room temperature based on the different relative positions of two methyl groups on the benzene ring is an unprecedented attempt. Herein, 1‐aminopyrene polymer (PAP) is designed and electro‐synthesized composited with a supporting electrolyte as an adsorbent for the separation of xylene isomers using a multi‐stage dispersed liquid–solid adsorption process at room temperature. Each −NH−pyrene−NH− unit can form a force field to identify and discriminate xylene isomer through π–π interaction combined with −CH 3 ···−NH− interactions of different strength, thereby achieving separation of PX, MX, and OX isomers by amplifying the slight differences in the adsorption capacity and diffusion rates. The density functional theory (DFT) simulations provide a more quantitative analysis of the adsorbate‐adsorbent interactions to illustrate PX > MX > OX order of adsorption selectivity. This study may offer an alternative strategy for the precise designing of energy‐efficient and adsorption‐based separation materials.