Adsorption of neonicotinoids using fullerene – like structures: A DFT study

Epifanio Salazar García, Luz Palomino Asencio, Erwin García Hernández


A theoretical study of the adsorption of Thiacloprid, Acetamiprid and Thiamethoxam with activated carbon was carried out. A fullerene-like structure was chosen to emulate the curvature in activated carbon. The PBE-D/DZVP level of theory was used to perform the analysis of the several interaction modes. Eight configurations were found. Four of them are observed in the concave side and the another four in the convex. The most stables modes are those were the adsorbates are lying-down on concavity generating three interactions sites between the neonicotinoids and adsorbent. From the energy adsorption, the affinity of neonicotinoides over activated carbon following the order: Acetamiprid > Thiametoxam > Thiacloprid.


fullerene-like structures; neonicotinoids; activated carbon; adsorption; Density Functional Theory


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