Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide

Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO 2 ) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO 2 nanocrystals was determined at 450 °C with an initial hydrogen pressure of 7.0 MP, and storage capacities of 1.0 wt % and 1.4 wt % were achieved for nanocrystals with predominant (001) and (101) surface terminations, respectively. X-ray diffraction and Raman spectroscopy measurements indicate that the TiO 2 crystal structure is very well preserved during the hydrogenation. DFT calculations show that hydrogen occupies the interstitial sites between titanium–oxygen octahedra and the energy barrier for hydrogen incorporation through the anatase (101) surface is lower than that through (001).