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(1) Background: The development of highly efficient methods for removing hazardous substances from the environment attracts increasing attention. Understanding the basic principles of the removal processes using graphene materials is equally essential to confirm their application efficiency and safety. (2) Methods: In this contribution, adsorption of pesticide dimethoate (DMT) on graphene-based materials has been investigated on the molecular level. (3) Results: The experimental results’ analysis revealed a cooperative binding mechanism of the DMT on the adsorption sites of investigated materials—graphene oxide (GO) and industrial graphene (IG). The adsorption data were analyzed using various adsorption isotherms to determine the thermodynamics of the adsorption process. The experimental results were correlated with Density Functional Theory (DFT) calculations of DMT adsorption on the model surfaces that appropriately describe the graphene materials’ reactive features. (4) Conclusions: Considering experimental results, calculated adsorption energies, optimized adsorption geometries, and electronic structure, it was proposed that the dispersive interactions determine the adsorption properties of DMT on plain graphene sites (physisorption). Additionally, it was shown that the existence of vacancy-type defect sites on the surfaces could induce strong and dissociative adsorption (chemisorption) of DMT.

An Insight into the Efficient Dimethoate Adsorption on Graphene-Based Materials—A Combined Experimental and DFT Study