Ethanol Pyrolysis, Ferrite Clusters, Oxidation Atractylone Study

There are three aspects in the dissertation. ethanol pyrolysis reaction mechanism of thermodynamics and kinetics, (FeO)n(n=1-7) cluster growth pattern and the ground state of Fe2O3 and Fe3O4, atractylone oxidation mechanism.Chapter 2 has studied ethanol decomposition reaction path by thermodynamic enthalpy and Gibbs free energy change. the results in most cases with the experimental values well by G3 method. the best pyrolysis temperature of ethanol optimizing experimental conditions were obtained, using cc-pVTZ basis set. The basis of thermodynamic calculations to study the kinetics equation 8, we looked for every possible reaction channel equations and transition state, by the intrinsic reaction coordinate method (IRC) determining a reaction path, seeking each step of the activation energy, the possible reaction channels for further kinetic analysis were made. The main products of the reaction channel were agreement with the experimental.Chapter 3 did some preparatory work for chemical hydrogen storage. Through the analysis of hydrogen storage prospects and experiments, clusters of reserves hydrogen have a good future. The paper studied (FeO)n(n=1-7) clusters with the growth pattern, to find the ground state structure of each them, paving the way for further research. Also the ferrites were researched, by changing the multiple degrees, look for different ferrite structure of the ground state for further reaction with hydrogen laying the foundation.In Chapter 4, the oxidation mechanism of atractylone was calculated the reaction path of the thermodynamic and kinetic parameters in the B3LYP/6-31G level. Indicating atractylon addition reaction with water is the reaction speed control step. Experimental results confirmed the substance detected, and the theoretical prediction of the possible oxidants.The paper was mainly based on first principles calculations of density functional theory.