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• W4210676079 endingPage "152699" @default.
• W4210676079 startingPage "152699" @default.
• W4210676079 abstract "• Adsorption of air pollutants was analysed using first-principles calculations. • Adsorption of phenol, toluene, CO 2 and H 2 O on kaolinite basal surfaces described. • Phenol is the most adsorbed compound on the basal surfaces under its molecular form. • As the coverage increases, phenols adsorb in mixed configuration (tilted and vertical). • Kaolinite is expected to be a good candidate for the removal of phenol and toluene. Volatile Organic Compounds (VOCs) are harmful for both human beings and environment and, consequently their removal from atmosphere by adsorption is one of the most scrutinized techniques owing to its easy implementation as well as its promising results for a wide range of molecules. Kaolinite, one of the most abundant and cheap clay, appears as a good candidate and has already been studied for the removal of various other pollutants such as pharmaceuticals. Here we used first–principles modelling techniques – static Density Functional Theory and Ab Initio Molecular Dynamics to investigate the interaction of kaolinite surfaces with phenol and toluene, two highly dangerous VOCs, as well as of carbon dioxide and water, two abundant atmospheric molecules. We showed that dispersion interactions play an important role in the adsorption mechanisms, especially for the adsorption on the siloxane surface. All the considered molecules preferentially adsorb on the aluminol-terminated surface. Also, we demonstrate that phenol is the most adsorbed molecule on both basal surfaces of kaolinite. On aluminol surface, phenol (-87.1 kJ.mol −1 ) and toluene (-68.2 kJ.mol −1 ) adsorb more strongly than water (-62.4 kJ.mol −1 ) and CO 2 (-35.0 kJ.mol −1 ). Therefore, kaolinite could achieve a selective removal of phenol and toluene from air." @default.
• W4210676079 created "2022-02-08" @default.
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• W4210676079 date "2022-05-01" @default.
• W4210676079 modified "2023-10-18" @default.
• W4210676079 title "Molecular picture of the adsorption of phenol, toluene, carbon dioxide and water on kaolinite basal surfaces" @default.
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• W4210676079 doi "https://doi.org/10.1016/j.apsusc.2022.152699" @default.
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