Role of surface oxygen functional groups in the adsorption of catechol, hydroquinone, and aniline on graphene oxide
Md Samiur Rahman, Anggon Barua, Sharifa Faraezi, Md Sharif Khan
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.
Topics & Concepts
AdsorptionGrapheneHydroquinoneAnilineChemistryOxideCatecholMolecular dynamicsFunctional groupDensity functional theoryEpoxideMoleculePhenolTautomerBenzenePerylenePhotochemistryInorganic chemistryGroup (periodic table)Chemical engineeringComputational chemistryMolecular modelOrganic chemistryInteraction energySelective adsorptionMolecular recognitionAromaticityAromatic amino acidsLigand (biochemistry)Graphene research and applicationsGraphene and Nanomaterials ApplicationsSupercapacitor Materials and Fabrication