The surface reactivity and structural properties of anatase TiO2 (001), (100), (101) and (105) surface researched with DFT

The surface reactivity and structural properties of anatase TiO 2 (001), (100), (101) and (105) surfaces have been investigated with DFT method. The formation energy decreases with increasing the surface layers for all the surfaces. Due to the minimization of formation energy, the (101) surface is the most stable while (105) surface is the most reactive among the four calculated surfaces. The surface has a local minimal energy at the two monolayers (MLs) and then decreases slightly from the 3 MLs with increasing the layer number for (001) surface but has a local maximal energy at the 4MLs for (101) surface. The (105) surface is corrugated with a characteristic step profile along [100] direction and the surface energy oscillates with increasing the layer number.