Fig. 2
Electronic property based on DFT calculations, XRD, XPS-valence band and UV-vis-NIR analyses. Schematics, electronic band structures as well as 2D charge density maps of the a-c anatase TiO2(001) and d-f anatase TiO2(001)-2H. Blue, red and green balls indicated the Ti, O and H atoms, respectively. G, X and M in the band structures corresponded to the (0, 0, 0), (0.5, 0, 0) and (0.5, 0.5, 0) k-points in the Brillouin zone. The horizontal dashed line shows the Fermi level. g Energy diagram of the H2 adsorption process on the TiO2(001) surface (relative to the initial state energy). h XRD patterns of TiO2 and Pd/H-TiO2. i XPS- valence band spectra of TiO2 and Pd/H-TiO2. j The UV-vis-NIR spectra of TiO2 and Pd/H-TiO2