Theoretical Study of the Reactions of Ethanol with Aluminum and Aluminum Oxide

Quantum chemical calculations with the use of B2PLYP method were carried out to study the reactions of Al and AlO with the C2H5OH molecule. The valued, of energy barriers were estimated by means, of extrapolation to the basis set limit. Examination of the potential energy surface revealed the energetically favorable reaction pathways. It has been found that for the Al + C2H5OH reaction, the OH-abstraction process leading to the formation Of AlOH and C2H5 prevails. During investigation of the AlO + C2H5OH reaction it has been found that resulting products of this reaction were AlOH and C2H5O in different isomeric forms: hydroxyethyl and ethoxyl radicals. Appropriate rate constants for revealed channels have been estimated by using a canonical variational theory and capture model. The Arrhenius approximations for these processes have been proposed for the temperature range T = 400-4000 K.