@article{JIANG2020123968,
title = {The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study},
journal = {Chemical Engineering Journal},
volume = {389},
pages = {123968},
year = {2020},
issn = {1385-8947},
doi = {https://doi.org/10.1016/j.cej.2019.123968},
url = {https://www.sciencedirect.com/science/article/pii/S1385894719333832},
author = {Nan Jiang and Máté Erdős and Othonas A. Moultos and Ran Shang and Thijs J.H. Vlugt and Sebastiaan G.J. Heijman and Luuk C. Rietveld},
keywords = {High-silica zeolites, Organic micropollutants, Monte Carlo simulation, S-shaped adsorption isotherms},
abstract = {The adsorption of organic micropollutants (OMPs) on high-silica zeolites is characterized by adsorption isotherms with various shapes. The occurrence of an S-shaped adsorption isotherm indicates the lack of adsorption affinity for OMPs at low, environmentally relevant equilibrium concentrations. In this study, S-shaped isotherms were observed during batch experiments with 2,4,6-trichlorophenol (TCP) and FAU zeolites. This is the first time that an S-shaped isotherm is reported for the adsorption of OMPs on high-silica zeolites. Monte Carlo (MC) simulations in the grand-canonical ensemble were used to obtain a better understanding of the mechanism of the S-shaped adsorption isotherms. From the MC simulation results, it was observed that multiple TCP molecules were adsorbed in the supercages of the FAU zeolites. It was found that the π-π interactions between TCP molecules give rise to the adsorption of multiple TCP molecules per supercage, and thus causing an S-shaped adsorption isotherm. Simulations also revealed that water molecules were preferentially adsorbed in the supercages and sodalite cages of the FAU zeolites. FAU zeolites with a higher Al content adsorbed a higher amount of water molecules and a lower amount of TCP, and showed less pronounced S-shaped isotherms.}
}