Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 51, Pages 25590-25594Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp210472p
Keywords
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Funding
- Australia Research Council
- Queensland Government
- University of Queensland
- DoE-BES, Chemical Sciences, Geosciences and Biosciences Division [DE-FG02-05ER15702]
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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 degrees 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 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).
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