Simulações de materiais cerâmicos

Abstract

Argilominerals are defined as hydrated aluminum silicates (aluminosilicates) due to the presence of silicon, aluminum and other elements in their composition. They are characterized by the great capacity of cation exchange (CTC) and organic and inorganic adsorption. Among the aluminosilicates that stands out most due to the great performance, as catalyst is Montmorillonite (MT). Recently, Moraes et al. [3,4] described the modification of MT surface (001) by the functionalization thereof with propyl sulfonic groups (3-mercaptopropyl, trimethoxysilane, 3MPT). The purpose of this functionalization was to catalyze the esterification reaction of acetic acid and 1-propanol. According to Marinho and Andrade-Filho [8] information at the atomic level on functionalization are not available experimentally. Therefore, we propose the study of surface functionalisation (001) of MT with 3MPT using the Density Functional Theory (DFT) to obtain structural information and the electronic properties of this anchorage. In this work we will use the DFT to analyze the anchorage process of 3MPT on the surface (001) of the MT.