FOOD SCIENCE ›› 2008, Vol. 29 ›› Issue (9): 41-44.

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Study on Correlativity between Photocatalytic Activity of TiO2 and Molecular Electronic Structure for Sudan Degradation

 LUO  Shi-Xia, ZHANG  Xiao-Yi, YANG  Ting-Mei, ZHANG  Si-Ting, GUAN  Si-Wei, HU  Ji-Wei, WANG  Zheng-Wu   

  1. 1. School of Physics and Chemistry,Guizhou Normal University,Guiyang 550001,China;2. Guizhou Provincial Key Laboratory for Information System of Mountainous Areas and Protection of Ecological Environment,Guiyang 550001,China;3. Department of Food Science and Technology,School of Agriculture and Biology,Shanghai JiaoTong University,Shanghai 200240,China
  • Online:2008-09-15 Published:2011-12-08

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Abstract: The photocatalytic degradation processes of sudanⅠ, Ⅱ, Ⅲ and Ⅳ were studied by using TiO2 photocatalyst. The correlativity between molecule electronic structure and photocatalytic activity of sudan was investigated by using quantum chemical method (density functional theory) B3LYP/6-31G** via calculating electronic structure changes. The results showed that the photocatalytic activity of sudanⅠto Ⅳ could be described better by their electronic structures. With the order of sudan Ⅰ, Ⅱ, Ⅲ and Ⅳ, increasing the dipole moment and energy of HOMO and decreasing excitation energy of electronic spectrum, HOMO-LUMO gap and the bond order of C-N or N=N lead to increase of the photocatalytic degradation activity.

Key words: sudan, photocatalytic degradation, electron structure