Organic Alkane Catalytic Isomerization Reaction Mechanism Of Hydrogen Spillover In Theory

Hydroisomerization reactions of n-paraffins with double-function catalysts have been developed as one of the most important clean method to improve the octane number of the gasoline. In this paper, Densty Function Theory (DFT) was employed to make a comprehensive investigation of the mechanisms of this reaction system theoretically based on transition state theory for the first time according to quantum chemistry and molecular reaction dynamics.We projected the possible reaction pathways of the isomeric reaction system for n-pentane, n-hexane and n-heptane according to the products which had been explored in the experiment and the Hydrogen Overfall Hypothesis put forward by ZhongCun YuShi and Teng YunanXun for the isomerization of n-paraffins.