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

The 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 (1 01) 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.