ZIF-4 superiority for ozone/oxygen separation insights from monte carlo simulations

This study investigates ozone (O₃) separation from oxygen (O2) using five zeolitic imidazolate frameworks (ZIF-4, ZIF-8, ZIF-10, ZIF-11, and ZIF-20). Grand Canonical Monte Carlo (GCMC) simulations and molecular dynamics (MD) at 290 bar were applied to evaluate adsorption behavior. Among the tested frameworks, ZIF-4 demonstrated the best performance, with ozone selectivity of 13.4 over oxygen and an adsorption capacity of 60.2 mg/g. The superior results are attributed to ZIF-4’s enhanced pore engineering, preferential O₃ uptake, and favorable host–guest interactions. Experimental validation using Brunauer–Emmett–Teller (BET) surface area analysis and Quartz Crystal Microbalance (QCM) confirmed the computational predictions. These findings highlight ZIF-4 as a highly promising material for ozone separation, emphasizing the critical role of structural properties in designing efficient gas separation frameworks.