Engineering of two-dimensional monolayers to phenolic compounds removal from wastewater: An experimental and computational insight

Abstract

Discharge of phenol/chlorophenols into the environment endangers the human health and deteriorates the environment which necessiates the development of novel methods to eliminate phenol/chlorophenols. So, in this study, six novel 2D adsorbents have been investigated for the removal of phenol/chlorophenol from aqueous media through simulation and computational methods including all-atom molecular dynamics (MD), coarse-grained, and density functional theory (DFT). The tunability and availability of these adsorbents make them viable candidates as phenol/chlorophenol adsorbents. Molecular simulation provides a splendid view of the interactions between phenol/chlorophenol and adsorbents, as well as the adsorption mechanism. DFT calculations revealed that the removal mechanism of phenol/chlorophenol using ZIF-8-NH2 is physisorption, so the ZIF-8-NH2 is not poisoned by phenol/chlorophenol and can be reused many times. Finally, the results of MD were reinforced by coarse-grained and DFT simulations attesting that ZIF-8-NH2 can be an excellent industrial choice for phenol/chlorophenol removal. In this regard experimental adsorption of phenol on the surface of ZIF-8-NH2 also showed that the observed adsorption data is in good agreement with Freundlich isotherm. Altogether, experimental and computational results declare that ZIF-8-NH2 can be considered as an adsorbent for removing phenolic polutents from aqueous medium for further evaluations.