A first principle evaluation of the adsorption mechanism and stability of volatile organic compounds into NaY zeolite

Removal of volatile organic compounds (VOCs) from indoor or outdoor environments is an urgent challenge for the protection of human populations. Inorganic sorbents such as zeolites are a promising solution to tackle this issue. Using dispersion corrected periodic DFT calculations, we have studied the interaction between sodium-exchanged faujasite zeolite and a large set of VOCs including aromatics, oxygenates and chlorinated compounds. The computed interaction energies range from about -25 (methane) to -130 kJ/mol (styrene). Methane is by far the less interacting specie with the NaY zeolite. All other VOCs present interaction energies higher in absolute value than 69 kJ/mol. Most of them show a similar adsorption strength, between -70 and -100 kJ/mol. While the electrostatic interactions are important in the case of oxygenates and acrylonitrile, van der Waals interactions predominate in hydrocarbons and chlorides. By monitoring the variation of molecular bond lengths of the different VOCs before and after adsorption, we have then evaluated the tendency of adsorbate to react and form byproducts, since a significant stretching would evidently lead to the activation of the bond. While hydrocarbons, tetrachloroethylene and acrylonitrile seem to be not activated upon adsorption, all oxygenates and 1,1,2-trichloroethane could possibly react once adsorbed.