Role of orientational disorder in ZSM-22 in the adsorption of SO2

Abstract

Computational studies addressing the adsorption of fluids in nanoporous materials mostly use ideal single crystal models of the adsorbent. While a few recent studies have tried to address the effects of inter-crystalline spacing on the adsorption of fluids in polycrystalline models of nanoporous materials, the effects of the orientational disorder (OD) in the polycrystalline adsorbent remain unexplored. Here we report the adsorption of SO2 – an industrially and environmentally important gas – in ZSM-22, a zeolite characterized by straight channel-like pores. The simple pore geometry of ZSM-22 helps us make polycrystalline models of the adsorbent with different degrees of OD. Using grand canonical Monte Carlo (GCMC) simulations, we obtain the adsorption isotherms of SO2 in ZSM-22 with different inter-crystalline spacings and degrees of OD. Introducing inter-crystalline space is found to enhance the adsorption capacity, with a larger inter-crystalline space leading to higher adsorption. Increasing the OD in the adsorbent is found to enhance the adsorption capacity too. However, the effects of OD become weaker when the inter-crystalline space is widened. This weakening of the effect of OD is a result of an interplay between the width of the inter-crystalline space and the strength of guest–guest interactions.