Calculation study on acetic acid selective hydrogenation to ethanol for bio-oil upgrading

Abstract

In this paper, the thermodynamics on the hydrogenation of acetic acid as a typical model compound of bio-oil was simulated based on the principle of Gibbs free energy minimization. The reaction material system was determined according to the reaction mechanism of the selective hydrogenation of acetic acid to ethanol. The influences of reaction conditions on the equilibrium products were mainly studied. The results show that methanation is easy to occur in the hydrogenation system. For the simplified reaction system with a consideration of main reactions, the results showed that lower temperature (370-530 K), higher pressure (3.0-9.0 MPa), higher molar ratio of hydrogen to acetic acid (2.0-6.0) and lower water content are beneficial to increase acetic acid conversion and ethanol selectivity. In addition, the calculated results are compared with the experimental results.