Role of Orientational Disorder in ZSM-22 in the Adsorption of SO$_2$

TL;DR

This study uses computational simulations to explore how orientational disorder and inter-crystalline spacing in ZSM-22 zeolite influence SO$_2$ adsorption, revealing that both factors can enhance capacity but interact complexly.

Contribution

It is the first to systematically analyze the combined effects of orientational disorder and inter-crystalline spacing on SO$_2$ adsorption in ZSM-22 using GCMC simulations.

Findings

Inter-crystalline space increases adsorption capacity.

Greater orientational disorder enhances adsorption.

Effects of disorder weaken with wider inter-crystalline space.

Abstract

Computational studies addressing the adsorption of fluids in nano-porous 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 nano-porous materials, the effects of the orientational disorder in the polycrystalline adsorbent remain unexplored. Here we report the adsorption of SO$_2$, 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 orientational disorder. Using grand canonical Monte Carlo (GCMC) simulations, we obtain the adsorption isotherms of SO$_2$ in ZSM-22 with different inter-crystalline spacings and degree of orientational disorder. Introducing inter-crystalline space is found to enhance the adsorption capacity, with a larger inter-crystalline space leading to higher adsorption. Increasing the orientational disorder of the adsorbent is found to enhance the adsorption capacity too. However, the effects of orientational disorder become weaker when the inter-crystalline space is widened. This weakening of the effect of orientational disorder is a result of an interplay between the width of the inter-crystalline space and the strength of guest-guest interactions.