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Ethanol pyrolysis, ferrite clusters atractylone , oxidation theory

Author: LiuNi
Tutor: WangXiaoFang；DiGaoHong
School: Northwestern University
Course: Materials Physics and Chemistry
Keywords: Ethanol cleavage Iron oxide clusters Ferrite Atractylone oxidation Density functional theory
CLC: O621.2
Type: Master's thesis
Year: 2010
Downloads: 51
Quote: 0
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Abstract


This thesis work in three areas : the ground state of the high-temperature pyrolysis of ethanol on the thermodynamics and kinetics of the reaction mechanism , (FeO) n (n = 1-7) clusters growth pattern and Fe2O3 and Fe3O4 ferrite structure and atractylone the oxidation mechanism . Chapter II first calculated from the thermodynamic point of view , by changing the calculation basis set and computational methods to study the the ethanol hydrogen cracking reaction path thermodynamic enthalpy and Gibbs free energy change , compared to the experimental value and Comment on the results , the last to find in most cases is in good agreement with the experimental results of the G3 ; ethanol cracking optimum temperature to optimize the experimental conditions . Eight equations on the basis of thermodynamic calculations , dynamic processes , cc-pVTZ basis sets optimized geometries , find the equations may transition state of the reaction channel , using the intrinsic reaction coordinate (IRC) to determine the reaction path , calculated each step of the activation energies for the reaction channel further made ??possible dynamics analysis , to find the main reaction product channels , and is consistent with the experimental results . The third chapter explores the chemical hydrogen storage preliminary work . Through the analysis of the prospects for hydrogen storage , binding experiments , clusters hydrogen storage have a good future . This thesis (FeO) n (n = 1-7) clusters growth pattern , find the ground state structure of the various clusters , and pave the way for the further study of the hydrogen storage . Fe2O3 and Fe3O4 ferrite also do research to find the structure of the ground state of different ferrite by changing the multiplicity , laying the foundation for further reaction with hydrogen . The fourth chapter B3LYP/6-31G level studied the oxidation mechanism of the atractylone calculate the thermodynamic and kinetic parameters of each of the reaction path , adduct reaction of the description of atractylone with water , is a speed control step of the entire reaction process . The calculation results confirmed that the substance has been detected in the experiment , and theoretically predicted oxidizing substance may exist . The calculation of this paper is mainly based on the first-principles density functional theory .

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Properties of organic compounds
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