Abstract

Bifunctionalized carbon nanocones are proposed as removers of insecticide acetamiprid through in silico studies. Four models were studied including functionalization in surface and the edge with -COOH and -OH groups. In all models, the minimum energy structure obtained of density functional theory simulations is where the acetamiprid is positioned over the concave side of the nanocones, besides, they present high adsorption energy from -68.24 kcal/mol up to -82.19 kcal/mol. From the analysis of the non-covalent interactions (NCI index), we show that the main contacts present in the adducts are through weak attractive interactions. Besides, given the anionic nature of the nanocones, the presence of a strong interaction between lone pair electrons of these and the 7C orbitals of the acetamiprid is expected. Likewise, from the electronic properties, the systems present low values for ionization potential, chemical potential, and work function. Furthermore, their dipole moment increase when the models are simulated in aqueous solution. Finally, molecular dynamics simulations show that even using a classical model it is possible adequately describe the adsorption energy. However, electronic effects are necessary to discern between different models. These functionalized nanocones could be used as adsorbents of neon-icotinoid insecticides.