在CCSD(T)//B3LYP/6-311++G(3df,2pd)水平上对CH_3O_2+CH_3反应机理进行研究,在单重态和三重态势能面上探索了一些放热反应通道。计算结果显示反应主要发生在单重态势能面上,1im2无势垒解离产生CH3O+CH3O是最可能的反应途径。但是在三...在CCSD(T)//B3LYP/6-311++G(3df,2pd)水平上对CH_3O_2+CH_3反应机理进行研究,在单重态和三重态势能面上探索了一些放热反应通道。计算结果显示反应主要发生在单重态势能面上,1im2无势垒解离产生CH3O+CH3O是最可能的反应途径。但是在三重态势能面上,CH_4+CH_2OO可能是主要的产物,其产生需要克服67.6 k J·mol^(-1)的势垒。展开更多
In order to efficiently remove volatile organic compounds（VOCs） from indoor air, onedimensional titanate nanotubes（Ti NTs） were hydrothermally treated to prepare TiO2 nanocrystals with different crystalline phases...In order to efficiently remove volatile organic compounds（VOCs） from indoor air, onedimensional titanate nanotubes（Ti NTs） were hydrothermally treated to prepare TiO2 nanocrystals with different crystalline phases, shapes and sizes. The influences of various acids such as CH3 COOH, HNO3, HCl, HF and H2SO4 used in the treatment were separately compared to optimize the performance of the TiO2 nanocrystals. Compared with the strong and corrosive inorganic acids, CH3COOH was not only safer and more environmentally friendly, but also more efficient in promoting the photocatalytic activity of the obtained TiO2. It was observed that the anatase TiO2 synthesized in 15 mol/L CH3COOH solution exhibited the highest photodegradation rate of gaseous toluene（94%）, exceeding that of P25（44%） by a factor of more than two. The improved photocatalytic activity was attributed to the small crystallite size and surface modification by CH3COOH. The influence of relative humidity（20%–80%） on the performance of TiO2 nanocrystals was also studied. The anatase TiO2 synthesized in 15 mol/L CH3COOH solution was more tolerant to moisture than the other TiO2 nanocrystals and P25.展开更多
基金supported by the Natural Science Foundation of Education Department of Henan Province(No.14A150041)~~
文摘在CCSD(T)//B3LYP/6-311++G(3df,2pd)水平上对CH_3O_2+CH_3反应机理进行研究,在单重态和三重态势能面上探索了一些放热反应通道。计算结果显示反应主要发生在单重态势能面上,1im2无势垒解离产生CH3O+CH3O是最可能的反应途径。但是在三重态势能面上,CH_4+CH_2OO可能是主要的产物,其产生需要克服67.6 k J·mol^(-1)的势垒。
基金supported by grants from National High Technology Research and Development Program of China (863) (No. 2012AA062702 and 2010AA064902)the Key Innovation Team for Science and Technology of Zhejiang Province (No. 2009R50047)
文摘In order to efficiently remove volatile organic compounds（VOCs） from indoor air, onedimensional titanate nanotubes（Ti NTs） were hydrothermally treated to prepare TiO2 nanocrystals with different crystalline phases, shapes and sizes. The influences of various acids such as CH3 COOH, HNO3, HCl, HF and H2SO4 used in the treatment were separately compared to optimize the performance of the TiO2 nanocrystals. Compared with the strong and corrosive inorganic acids, CH3COOH was not only safer and more environmentally friendly, but also more efficient in promoting the photocatalytic activity of the obtained TiO2. It was observed that the anatase TiO2 synthesized in 15 mol/L CH3COOH solution exhibited the highest photodegradation rate of gaseous toluene（94%）, exceeding that of P25（44%） by a factor of more than two. The improved photocatalytic activity was attributed to the small crystallite size and surface modification by CH3COOH. The influence of relative humidity（20%–80%） on the performance of TiO2 nanocrystals was also studied. The anatase TiO2 synthesized in 15 mol/L CH3COOH solution was more tolerant to moisture than the other TiO2 nanocrystals and P25.
