Thermodynamic assessment of ethyl acetate production via ethanol dehydrogenation

This paper reports the results of a thermodynamic analysis conducted for ethanol dehydrogenation. In order to be implemented, the computational code required the choice of a representative set of species, which was selected from performance data of Cu-based catalysts conducted with different residence times ( W / F ) and supports. Although a major by-product, methyl ethyl ketone (MEK) was removed from the assembly, because it has demonstrated to be thermodynamically more stable than the other organic compounds, which led ethanol to be converted to MEK only, the obtained results were quite representative. The two major organic products (ethyl acetate and acetaldehyde) competed with each other, indicating that ethanol is converted to one of the two substances at the expense of the other. Regardless of the residence time or the type of support employed, the catalytic conversions (obtained from the literature) always remained below the thermodynamic threshold, indicating that thermodynamics is essential to foresee catalyst limitations: maximum ethanol conversion and selectivity to ethyl acetate. Graphical abstract Gibbs energies of the various reactions involved in the process of ethanol dehydrogenation