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|Title:||Hexagonal TiO2 for photoelectrochemical applications|
|Authors:||Lu, Y.H. |
|Citation:||Lu, Y.H., Xu, B., Zhang, A.H., Yang, M., Feng, Y.P. (2011-09-15). Hexagonal TiO2 for photoelectrochemical applications. Journal of Physical Chemistry C 115 (36) : 18042-18045. ScholarBank@NUS Repository. https://doi.org/10.1021/jp205439x|
|Abstract:||Band gap narrowing is crucial for applications of TiO2, especially for photoelectrochemical water splitting. In this article, a novel hexagonal TiO2 phase is predicted by means of the first-principles calculations with the hybrid density functional. The crystal structure of this hexagonal phase of TiO2 consists of metastable TiO2 layers (space group P63/MMC), similar to that of graphite. The calculated electronic structure reveals that bulk hexagonal TiO2 is a semiconductor with a much smaller band gap of 1.7 eV compared to the rutile and anatase phases, while that of a single layer of TiO2 is 2.1 eV, which are in excellent agreement with available experimental results. This hexagonal phase of TiO 2 would be a good candidate for photocatalyst in hydrogen production using sun light which is considered to be the ultimate clean fuel. © 2011 American Chemical Society.|
|Source Title:||Journal of Physical Chemistry C|
|Appears in Collections:||Staff Publications|
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