Photocatalytic oxidation dynamics of acetone on TiO 2: Tight-binding quantum chemical molecular dynamics study

Chen Lv, Xiaojing Wang, Govindasamy Agalya, Michihisa Koyama, Momoji Kubo, Akira Miyamoto

    Research output: Contribution to journalConference articlepeer-review

    14 Citations (Scopus)


    The clarification of the excited states dynamics on TiO 2 surface is important subject for the design of the highly active photocatalysts. In the present study, we applied our novel tight-binding quantum chemical molecular dynamics method to the investigation on the photocatalytic oxidation dynamics of acetone by photogenerated OH radicals on the hydrated anatase TiO 2 surface. The elucidated photocatalytic reaction mechanism strongly supports the previous experimental proposal and finally the effectiveness of our new approach for the clarification of the photocatalytic reaction dynamics employing the large simulation model was confirmed.

    Original languageEnglish
    Pages (from-to)541-545
    Number of pages5
    JournalApplied Surface Science
    Issue number1-4
    Publication statusPublished - May 15 2005
    Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
    Duration: Jun 21 2004Jun 25 2004

    All Science Journal Classification (ASJC) codes

    • Chemistry(all)
    • Condensed Matter Physics
    • Physics and Astronomy(all)
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films

    Fingerprint Dive into the research topics of 'Photocatalytic oxidation dynamics of acetone on TiO <sub>2</sub>: Tight-binding quantum chemical molecular dynamics study'. Together they form a unique fingerprint.

    Cite this