| 标题 |
 Theoretical Studies on the Reaction Mechanism of Photocatalytic Degradation of Acetone 相关领域
芳香性
化学
硼
碳纤维
计算化学
谐振子
分子
有机化学
材料科学
量子力学
物理
复合数
复合材料
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| 网址 | |
| DOI | |
| 其它 |
Theoretical Studies on the Reaction Mechanism of Photocatalytic Degradation of Acetone Asian Journal of Chemistry 阅读量：409 作者： HM Bi、 Y Liu、 FY You、 XQ Chai、 JP Hu 摘要： The reaction mechanism of photocatalytic degradation of acetone by TiO2 was investigated by using B3LYP methods with the 6-311++G (3df, 3pd) basis sets and reaction channels were found. Geometries of the reactants, predicted that the intermediate product is CH3COOH, last products of reaction is CO2 and H2O. Intermediates, transition states and products were optimized and intrinsic reaction coordinate calculations were carried out. The calculated results successfully explained the conclusion of Huang's experimental study 关键词： Acetone；Photocatalysis degradation；Reaction mechanism；Transition state DOI： 10.1007/s11224-011-9907-8 |
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