Record number :
1000926
Title of article :
Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study
Author/Authors :
Chen Lv، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2005
Pages :
5
From page :
541
To page :
545
Abstract :
The clarification of the excited states dynamics on TiO2 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 TiO2 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
Keywords :
Titanium dioxide , Excited state dynamics , Photocatalytic reaction dynamics , Tight-binding quantum chemical moleculardynamics , Acetone
Journal title :
Applied Surface Science
Journal title :
Applied Surface Science
Serial Year :
2005
Link To Document :
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