Control of ZeoliteLocal Polarity toward EfficientXenon/Krypton Separation

Abstract

The inherent inertness and striking physicochemical similarities of krypton and xenon pose significant challenges to their separation. Reported herein is the efficient xenon capture and xenon/krypton adsorptive separation by transition metal-free zeolites under ambient conditions. The polarized environment of zeolite, denoted as local polarity, can be tuned by changing the topology, framework composition, and counter-cations, which in turn correlates with the guest–host interaction and separation performance. Chabazite zeolite with a framework Si/Al ratio of 2.5 and Ca²⁺ as the counter-cations, namely, Ca-CHA-2.5, is developed as a state-of-the-art zeolite adsorbent, showing remarkable performance, i.e., high dynamic xenon uptake, high xenon/krypton separation selectivity, and good recyclability, in the adsorptive separation of the xenon/krypton mixture. Grand Canonical Monte Carlo simulation reveals that extraframework Ca²⁺ cations act as the primary binding sites for xenon and can stabilize xenon molecules together with the chabazite framework, whereas krypton molecules are stabilized by weak guest–host interaction with the zeolite framework.