Figure 3 : DFT calculations.

From: Hydrogen Impurity Defects in Rutile TiO2

Figure 3

The DOS and PDOS of (a) the perfect rutile TiO2 and (b) TiO2 with VO in simulation of vacuum-annealed TiO2. In our calculations, the intrinsic band gap of rutile TiO2 is 1.7 eV, in agreement with reported values37,38. (c) Gas-hydrogenated TiO2 with H staying at VO which corresponds to the minimum energy state. (d) Atom-hydrogenated TiO2 with Hi. The insets of (c) and (d) show the PDOS of the hydrogen, respectively.