Electronic-Structure-Based DFT Analysis of Catechol Adsorption and Electric-Field-Induced Desorption on Graphene-Based Surfaces
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This study investigates the adsorption and electric-field-driven desorption of catechol on graphene, graphene oxide, and reduced graphene oxide using combined molecular simulations and electrochemical experiments. The results show that catechol binding strength depends strongly on surface chemistry (GO > rGO > G), with oxygen functional groups enhancing polar interactions and hydration stability. Perpendicular electric fields are more effective than parallel fields in inducing desorption, while graphene oxide exhibits strong resistance due to persistent polar binding. Experimental electrochemical and spectroscopic analyses confirm effective catechol removal and surface recovery, providing design guidelines for regenerable carbon-based adsorbents in water treatment and desalination applications.
