The adsorption of p-hydroxybenzoic acid on graphene oxide under different pH and in-situ desorption in direct current electric field

The development and ongoing optimization of measures to reduce and eliminate p-hydroxybenzoic acid (p-HBA) in industrial wastewater are significant due to its potential carcinogenic effect and bio-recalcitrant. Graphene oxide (GO) is an ideal adsorbent for removing aromatic acids and achieving adsorbent recovery and resource conservation. In this study, the adsorption properties of p-HBA onto GO at different pH values and the regeneration mechanism of adsorbent under varying electric field intensities were analyzed using molecular dynamics (MD) simulation. The simulation results demonstrate that GO exhibits preferable adsorption capabilities for p-HBA at low pH, and van der Waals (vdW) interaction plays a leading role. However, the adsorption stability decreases at high pH (particularly pH > 9.3) with most p-HBA desorption from the GO surface. When an electric field of 1.0 V/nm is applied to the acidic system (HGO_HBA_HBA⁻), the total adsorption interaction energy between GO and p-HBA decreases but remains high (−1836.93 kJ/mol). When a 0.6 V/nm electric field is added to the alkaline system (GO²⁻_HBA²⁻), the vdW and electrostatic interaction energies are recorded as −35.34 kJ/mol and 3546.97 kJ/mol. The vdW interaction is weak, and electrostatic repulsion increases, facilitating the desorption of p-HBA from the GO surface. This work aims to share insights into the microscopic removal mechanism of p-HBA on the GO surface under different pH values and provide a theoretical perspective on the regeneration mechanism of GO.