New Insights into the Origin of Visible Light Photocatalytic Activity of Nitrogen-Doped and Oxygen-Deficient Anatase TiO2
The Journal of Physical Chemistry B2005Vol. 109(44), pp. 20948–20952
Citations Over TimeTop 10% of 2005 papers
Abstract
The spin-polarized plane-wave pseudopotential method, based on density-functional theory, has been used to calculate the electronic band structures and the optical absorption spectra of nitrogen-doped and oxygen-deficient anatase TiO2. The calculated results are in good agreement with our experimental measurements. These ab initio calculations reveal that the optical absorption of nitrogen-doped TiO2 in the visible light region is primarily located between 400 and 500 nm, while that of oxygen-deficient TiO2 is mainly above 500 nm. These results have important implications for the understanding and further development of photocatalytic materials that are active under visible light.
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