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Preparation and Molecular Design of Novelmetal Catalytic Ozonation Catalyst

Author: ZuoWu
Tutor: LiXin
School: Harbin Institute of Technology
Course: Chemical Engineering and Technology
Keywords: Catalyst Catalytic ozonation Water Treatment Molecular Design
CLC: O643.36
Type: Master's thesis
Year: 2007
Downloads: 166
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Abstract


Al 2 O 3 , as the carrier, CuO and Fe-doped CuO two catalysts were prepared by impregnation method . The have separate ozone oxidation removal efficiency of 21.5 % UV254 Determination CuO and Fe - doped CuO catalyst removal rates were 44.8% and 55.0% . CuO and Fe - doped CuO catalysts have catalytic activity, wherein the Fe-doped CuO catalyst having better catalytic activity . SEM analysis CuO catalyst and Fe-doped CuO catalyst surface structure . XPS analysis of the Fe-doped CuO catalysts give the elemental composition of the catalyst surface , elements relative content and valence state . Layer model method were established ideal catalyst surface model Y1 ( copper end surface ) and Y2 ( oxygen - terminated surface) , the doped surface model Z1 ( copper end surface ) and Z2 ( oxygen - terminated surface) and a load surface model . Generalized gradient approximation of density functional theory and PW91 basis set , geometry optimization of the surface model , the stability of various surface configurations . First, density functional theory calculations of structural changes and electronic properties of single-layer O3 adsorbed on the surface of the model . Monolayer adsorption O3 Y1 and Y2 model are the the -8.7442eV and 0.3712eV , Z1 and Z2 model surface adsorption energy is the -8.4295eV - 8.4395eV adsorption energy on the surface model supported -8.7271eV. Be seen from the data analysis of the adsorption energy , in addition to the Y2 model , the other four models with O3 strong interaction . Further calculation of the charge distribution of O3 in five models on the adsorption of electron transfer orbit splitting , and track changes in the energy calculation results show that : the addition to the Y2 model , the other four models can adsorption the O3 decomposition into O and O2 . Secondly, the calculation and analysis of structural changes and electronic properties of two layers of O3 after adsorption on the surface model Y1 and Y2 . The adsorption of O3 on the Y1 and Y2 models are the the -8.8075eV - 2.8442eV . Further calculation of the charge distribution of O3 in the two models , the electron transfer orbit splitting and orbital energy changes calculated results show that : O3 decomposed into O and O2 adsorption Y1 model . Based on the calculation results of the various models , CuO and Fe doped the CuO catalyst surface has a catalytic activity , wherein the surface of the Fe-doped CuO catalysts having a better catalytic activity , and catalyst performance test results consistent .

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Catalytic > Catalyst
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