Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study
Photocatalytic oxidation dynamics of acetone on TiO2: tight-binding quantum chemical molecular dynamics study
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DOI：
10.1016/j.apsusc.2004.09.159
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发表时间：
2005-05
影响因子：
6.7
通讯作者：
C. Lv;Xiaojing Wang;G. Agalya;M. Koyama;M. Kubo;A. Miyamoto
中科院分区：
文献类型：
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作者：
C. Lv;Xiaojing Wang;G. Agalya;M. Koyama;M. Kubo;A. Miyamoto
阐明二氧化钛表面的激发态动力学是设计高活性光催化剂的重要课题。在本研究中，我们应用我们的新的紧束缚量子化学分子动力学方法研究了水合锐钛矿型二氧化钛表面光生羟基自由基光催化氧化丙酮动力学。阐明的光催化反应机理有力地支持了先前的实验提议，最后证实了我们的新方法对于利用大型模拟模型来阐明光催化反应动力学的有效性。
The clarification of the excited states dynamics on TiO2surface 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 TiO2surface. 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.