Journal
CHEMICAL ENGINEERING JOURNAL
Volume 389, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.cej.2019.123968
Keywords
High-silica zeolites; Organic micropollutants; Monte Carlo simulation; S-shaped adsorption isotherms
Categories
Funding
- NWO Exacte Wetenschappen (Physical Sciences)
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (Netherlands Organization for Scientific Research, NWO)
- NWO-CW (Chemical Sciences)
- Supplement for Top Consortia for Knowledge and Innovation (TKIs) of the Ministry of Economic Affairs
- China Scholarship Council [201406120042]
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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 pi-pi 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.
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