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

ABSTRACT: Catechol (CT), hydroquinone (HQ), and aniline (AN) are environmentally significant aromatic pollutants that pose severe risks to human health even at trace levels. Their structural similarity makes selective detection and removal challenging, particularly on carbon-based adsorbents such as graphene oxide (GO). In this work, all-atom molecular dynamics (MD) simulations were employed to investigate the interfacial structure, dynamics, and adsorption behavior of CT, HQ, and AN on GO surfaces functionalized with epoxide (-O-), hydroxyl (-OH), and carboxyl (-COOH) groups. CT and HQ, as positional isomers, were compared to assess the impact of hydroxyl group arrangement, while AN served to evaluate the influence of a different functional group (-NH₂). Radial distribution function anal

SUBMITTER: Rahman MS 

PROVIDER: S-EPMC12519075 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature