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Issue 12, 2012
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Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

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Abstract

Understanding the nature of photogenerated carriers in a photocatalyst is central to understanding its photocatalytic performance. Based on density functional theory calculation we show that for TiO2, the most popular photo-catalyst, the electron hole self-trapping leads to band gap states which position is dependent on the type of surface termination. Such variations in hole state energies can lead to differences in photocatalytic activity among rutile and anatase surface facets. We find that the calculated hole state energies correlate with photo-deposition and photo-etching rates. We anticipated that our results can aid the design of more reactive photo-catalysts based on TiO2 and our approach can be utilized for other relevant photo-catalysts as well.

Graphical abstract: Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

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Publication details

The article was received on 01 Jul 2012, accepted on 12 Sep 2012 and first published on 25 Sep 2012


Article type: Paper
DOI: 10.1039/C2EE22721E
Citation: Energy Environ. Sci., 2012,5, 9866-9869
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    Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

    P. Zawadzki, A. B. Laursen, K. W. Jacobsen, S. Dahl and J. Rossmeisl, Energy Environ. Sci., 2012, 5, 9866
    DOI: 10.1039/C2EE22721E

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