The adsorption mechanisms of organic micropollutants on high-silica zeolites causing S-shaped adsorption isotherms: An experimental and Monte Carlo simulation study

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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.
Original languageEnglish
Article number123968
Pages (from-to)1-9
Number of pages9
JournalChemical Engineering Journal
Volume389
DOIs
Publication statusPublished - 2020

Keywords

  • High-silica zeolites
  • Monte Carlo simulation
  • Organic micropollutants
  • S-shaped adsorption isotherms

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