Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/48570
Title: Modelo de grafeno funcionalizado e suas interações com os agrotóxicos sulfoxaflor e clorpirifós
Other Titles: Functionalized graphene model and its interactions with the pesticides sulfoxaflor and chlorpyrifos
Authors: Anconi, Cleber Paulo Andrada
Oliveira, Juliano Elvis de
Anconi, Cleber Paulo Andrada
Abreu, Heitor Avelino de
Almeida, Kátia Júlia de
Keywords: Clorpirifós
Sulfoxaflor
Óxido de grafeno
Adsorção de pesticidas
Chlorpyrifos
Graphene oxide
Pesticide adsorption
Issue Date: 1-Dec-2021
Publisher: Universidade Federal de Lavras
Citation: SOUZA, L. C. A. Modelo de grafeno funcionalizado e suas interações com os agrotóxicos sulfoxaflor e clorpirifós. 2021. 79 p. Dissertação (Mestrado em Agroquímica) – Universidade Federal de Lavras, Lavras, 2021.
Abstract: With the increasing demand for food production, many farmers use pesticides to control pests, but incorrect handling and overdoses can lead to contamination beyond the permitted limit in food, soil, and water. Therefore, there is a need for the development of compounds capable of treating contaminated water and soil. Adsorption is a widely used process for this type of treatment, and graphene oxide (OG) stands out as nanotechnology for application as an adsorbent due to its external surface area and the presence of oxygenated groups that allow interactions with various compounds. The morphological structure of graphene oxide is quite varied due to its dependence on its form of synthesis the theoretical study of this molecular system becomes challenging. The objective of this work is the determination of theoretical structures of OG that are compatible with real structures for application in the study of adsorption of the pesticides sulfoxaflor and chlorpyrifos on graphene oxide. Experimental data of the adsorption of indigo carmine and methylene blue dyes on OG were used to validate the theoretical graphene oxide structures built. The OG sheets were constructed using GO-MODEL software that randomly adds the oxygenated epoxide and hydroxyl groups to the OG structure. The GFN-xTB semi-empirical theoretical method was used to study the adsorptions, all systems were optimized in implicit solvent. Theoretical simulations of the adsorption of the dyes onto OG were performed. The constructed OG structures that obtained theoretical results compatible with the experimental adsorption data for the dyes were applied to the theoretical study of pesticide adsorption on graphene oxide.
URI: http://repositorio.ufla.br/jspui/handle/1/48570
Appears in Collections:Agroquímica - Mestrado (Dissertações)



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