Abstract
In the quest for environmental preservation, illness prevention, and food safety, the development of highly sensitive pesticide sensors is crucial. This study delves into the electronic properties, adsorption traits, reusability, and intermolecular interactions of Ti2C quantum dots and passivated Ti2C quantum dots regarding three hazardous pesticides: acetamiprid, atrazine, and bentazon. We explore both surface and edge configurations of these nanomaterials to assess their suitability for pesticide detection and removal. Adsorption energy estimates reveal the bond strength between quantum dots and pesticides. Ti2C quantum dots exhibit superior intermolecular bonding compared to Ti2CO quantum dots, promising efficient pesticide adsorption. Concerning reusability, Ti2CO quantum dots prove environmentally friendly and cost-effective due to their lower adsorption energy. Non-covalent interaction analysis unveils significant van der Waals and attractive non-covalent interactions between pesticides and the Ti2C substrate, shedding light on pesticide-nanomaterial complex stability.
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