Adsorption Behaviors and Mechanism of Phenol and Catechol in Wastewater by Magnetic Graphene Oxides: A Comprehensive Study Based on Adsorption Experiments, Mathematical Models, and Molecular Simulations

This study provides a comprehensive analysis of the adsorption behaviors and mechanisms of phenol and catechol on magnetic graphene oxide (MGO) nanocomposites based on adsorption experiments, mathematical models, and molecular simulations. Through systematic experiments, the influence of various parameters, including contact time, pH conditions, and ionic strength, on the adsorption efficacy was comprehensively evaluated. The optimal contact time for adsorption was identified as 60 min, with the observation that an increase in inorganic salt concentration adversely affected the MGOs’ adsorption capacity for both phenol and catechol. Specifically, MGOs exhibited a superior adsorption performance under mildly acidic conditions. The adsorption isotherm was well represented by the Langmuir model, suggesting monolayer coverage and finite adsorption sites for both pollutants. In terms of adsorption kinetics, a pseudo-first-order kinetic model was the most suitable for describing phenol adsorption, while catechol adsorption conformed more closely to a pseudo-second-order model, indicating distinct adsorption processes for these two similar compounds. Furthermore, this research utilized quantum chemical calculations to decipher the interaction mechanisms at the molecular level. Such calculations provided both a visual representation and a quantitative analysis of the interactions, elucidating the underlying physical and chemical forces governing the adsorption phenomena. The findings could not only offer crucial insights for the treatment of coal industrial wastewater containing phenolic compounds with bridging macroscopic observations with microscopic theoretical explanations but also advance the understanding of material–pollutant interactions in aqueous environments.