Abstract
Perfluorooctanoic acid (PFOA) has been extensively used as surfactant in industrial applications. Human exposure to PFOA through contaminated water has been linked to serious adverse health effects. In this work, the removal of PFOA from water in all-silica zeolites, which are hydrophobic materials with diverse pore geometries and exceptional hydrothermal stability, is studied. Molecular scale structure, dynamics, kinetics, and free energy landscapes associated with PFOA adsorption are characterized. Interfacial adsorption constitutes the rate limiting step and the adsorption of PFOA is orientation competitive. The PFOA orientation where the hydrophobic perfluorinated methyl group is adsorbed first on the zeolite surface is thermodynamically favored; whereas the adsorption kinetics is faster when the hydrophilic carboxyl group is adsorbed first. Furthermore, the adsorption of PFOA in deprotonated state in hydrophobic pores is thermodynamically prohibitive. Based on computed permeabilities in the pores and kinetic rates associated with the adsorption of PFOA from water, three zeolites, MTW, VET and GON, are estimated to exhibit several orders of magnitude better PFOA removal performance compared to the benchmark material, zeolite Beta (BEA).
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