Investigation of the mechanism of ethanol upgrading on MgO-based catalyst

Abstract

Ethanol upgrading to higher economic interest products is an interesting solution to diversify the final destination of the alcohol. Nonetheless, there is still no consensus about the reaction mechanisms that it undergoes in order to form the superior products, especially 1-butanol and 1,3-butadiene. In this work, three major approaches were use to further probe the conversion routes: spectroscopy, bench-scale kinetic tests, and quantum-mechanical at the density functional theory (DFT) level. Several mechanistic suggestions, some already explored in the literature and some new ones, are presented, always seeking to couple experimental and theoretical data in order to develop fundamentally consistent models. Such models were validated and displayed good correspondence with experimental data when submitted to tests regarding quality criteria, which is an indicative of good performance.Também disponível on-line.