Effect of Hubbard parameter and semi-empirical van der Waals correction on benzene adsorption over anatase TiO2 (101) surface

Publication date: Available online 29 July 2019Source: Computational and Theoretical ChemistryAuthor(s): Gustavo Olinto da Silva, João B.L. MartinsAbstractThe present study evaluated the effects of the Hubbard term and the semi-empirical correction of Grimme on adsorption of benzene on the TiO2 anatase surface (101) in relation to the GGA method with the PBE functional. The values of the electron-electron interaction parameter (U) between 0 and 9 eV, Van der Waals corrections of type VDW-D2 and VDW-D3 separately and associated in the same optimization were used. Vibrational data is reported for the adsorption of benzene. The Hubbard method with these values and the dispersion term promoted a significant increase of the adsorption energy and the electronic gap results.Graphical abstract

Source: Computational and Theoretical Chemistry - July 30, 2019 Category: Chemistry Source Type: research