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 - 2005 May 15
Event12th International Conference on Solid Films and Surfaces - Hammatsu, Japan
Duration: 2004 Jun 212004 Jun 25


  • Acetone
  • Excited state dynamics
  • Photocatalytic reaction dynamics
  • Tight-binding quantum chemical molecular dynamics
  • Titanium dioxide

ASJC Scopus subject areas

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

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