Hydrogen Incorporation and Storage in Well-Defined Nanocrystals of Anatase Titanium Dioxide
Author(s)
Sun, Chenghua
Jia, Yi
Yang, Xiao-Hua
Yang, Hua-Gui
Yao, Xiangdong
Lu, Gao Qing Max
Selloni, Annabella
Smith, Sean C
Griffith University Author(s)
Year published
2011
Metadata
Show full item recordAbstract
Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO2) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO2 nanocrystals was determined at 450 àwith 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 TiO2 crystal structure is very well preserved during the hydrogenation. DFT calculations show that ...
View more >Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO2) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO2 nanocrystals was determined at 450 àwith 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 TiO2 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).
View less >
View more >Hydrogen incorporation into well-defined nanocrystals of anatase titanium dioxide (TiO2) has been investigated by a combination of experimental studies and density functional theory (DFT) calculations. The hydrogenation of TiO2 nanocrystals was determined at 450 àwith 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 TiO2 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).
View less >
Journal Title
The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter
Volume
115
Issue
51
Subject
Chemical sciences
Solid state chemistry
Physical properties of materials
Engineering
Nanomaterials