Conversion of toluene into benzyl radical on anatase TiO2 (001) surface

In this study, the initial step of toluene dissociation, that is, the formation of benzyl radical through the reaction with hydroxyl group on anatase (001) surface is investigated using density functional theory calculations. The calculated results show that the toluene is physisorbed on the pristine TiO2 surface, and it is converted into benzyl radical when it interacting with surface hydroxyl groups through methyl group of toluene. It has been found that the interaction between toluene and TiO2 surface through OH group is enhanced by the presence of Ag tetramer. The calculated reaction energy profile shows that the reaction associated with conversion of toluene into benzyl radical on TiO2-OH and TiO2-OH-Ag surfaces is highly exothermic with an activation energy barrier of 0.56 and 0.53eV, respectively. The results obtained from this work reveal that the toluene dissociation on TiO2 surface is possible only through the surface hydroxyl groups and the presence of Ag tetramer augments the dissociative reaction. Graphical abstract

Source: Computational and Theoretical Chemistry - June 12, 2017 Category: Chemistry Source Type: research