Study on the Reaction Species of 1, 3-Butadiene Formation from Bio-ethanol on ZrO2

Catalytic conversion of bio-ethanol to 1, 3-butadiene is an attractive alternative to biomass energy utilization. In the present study, both the acid and basic properties have been investigated through the experimental and density functional theory methods. The possible products of ethanol reaction on surface of ZrO2 catalyst have been studied through impulse response and density functional theory was also applied in the investigation of the reaction species adsorption on the surface of ZrO2.The three terminated surfaces of ZrO2 (100), (111), (110) have been optimized. The adsorption performances of ethanol, acetaldehyde, acetaldehyde- acetaldehyde and crotondehyde-ethanol on ZrO2 (100), (111), (110) have been studied. The results show that the ZrO2 (111) is the best in the adsorption performance of reaction species and the high reactivity of ZrO2 (111) owns to its acid-basic bi-function. [GRAPHICS] .