Role of surface oxygen functional groups in the adsorption of catechol, hydroquinone, and aniline on graphene oxide

Abstract

hydroxyl or amine-linked hydrogens. Interaction energy calculations confirmed that HQ had the strongest -O- affinity, whereas CT and AN showed balanced but slightly higher interactions with -O- and -COOH compared to -OH. These results elucidate the role of both surface chemistry and molecular structure in determining adsorption preferences and mobility, providing molecular-level guidelines for designing GO-based sensing and separation platforms for aromatic contaminants.