Proposing two-dimensional covalent organic frameworks material for the capture of phenol molecules from wastewaters

Abstract Industrial wastewater organic pollutants such as phenol can be treated through adsorption on active surfaces. Herein, the adsorption mechanism and dynamic behaviors of phenol molecules onto covalent organic frameworks (COFs) with well-defined supramolecular structures are investigated via molecular dynamics and well-tempered metadynamics simulations under various external electric fields. The Lenard–Jones interaction is predominant during the adsorption process, while NH and OH groups in COFs and phenol, respectively, can increase the adsorption due to the electrostatic interaction. Besides, the adsorption affinity of phenol on COFs is weakened by increasing the electric field strength. In addition, the free energy values for the complexes with and without the external electric field at their global minima reached at about −264.68, −248.33, and −290.13 (for 1, 0.5, and 0 V nm −1 ) kJ mol −1 , respectively. The obtained results confirmed the COFs as prominent adsorbents for loading phenol and its removal from the water-contaminated environment.