Theoretical studies on the reaction mechanism of vapor-phase methanol photocatalytic degradation

The reaction mechanism of methanol photocatalytic degradation by nano-titanium dioxide (tio2) have been studied at the b3lyp/6-311++g (2df,pd) level,and reaction channels have been found. the geometries of all compounds were optimized,the results indicate that the intermediate products are hcooh and h2o,last products of reaction are co2 and h2o. intermediates,transition states and products were optimized and irc calculations were carried out. the calculated results explain the conclusion of experiment successfully. from the view of bond length and analysis of energy,the changes of chemical bonds in the reactions are discussed,the potential energy of the reaction is low,which is helpful for the experiment of the methanol photocatalytic degradation over nano-tio2.