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.