Hydrogenation and hydrogen diffusion at the anatase TiO(101) surface.

Hydrogenation of TiO enhances its visible photoabsorption, leading to efficient photocatalytic activity. However, the role of hydrogen has not been fully understood. The anatase TiO(101) surface treated by hydrogen ion irradiation at 500 eV was investigated by photoemission spectroscopy and nuclear reaction analysis. Hydrogen irradiation induces an in-gap state 1-1.6 eV below the Fermi level and a downward band bending of 0.27 eV. The H depth profile at 300 K shows a surface peak with an H amount of (2.9 ± 0.3) × 10 cm with little concentration in a deeper region. At 200 K, on the other hand, the H depth profile shows a maximum at about 1 nm below the surface corresponding to an H amount of (6.1 ± 0.3) × 10 cm along with a broad distribution extending to 50 nm at an average concentration of 0.8 at. %. These results show that H diffusion in anatase TiO is much faster than in rutile TiO [Y. Ohashi, J. Phys. Chem. C 123, 10319-10324 (2019)]. The H diffusion coefficient at 200 K is determined to be 2.7 ± 0.1 × 10 m s.