Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide

Chenghua Sun, Yi Jia, Xiao Hua Yang, Hua Gui Yang, Xiangdong Yao, Gao Qing Lu, Annabella Selloni, Sean C. Smith

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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).

Original languageEnglish (US)
Pages (from-to)25590-25594
Number of pages5
JournalJournal of Physical Chemistry C
Issue number51
StatePublished - Dec 29 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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