Kinetics of Decomposition Reactions of Acetic Acid Using DFT Approach

Abstract

Excessive amount of oxygen content in unprocessed bio-oil deteriorates the quality of bio-oil which cannot be used in transportation vehicles without upgrading. Acetic acid (CH3COOH) is a vital component of ‘acids’ catalogue of unprocessed bio-oil produced from thermochemical conversions of most of biomass feedstocks such as switchgrass, alfalfa, etc. In this study, the decomposition reactions of acetic acid are carried out by two reaction pathways, i.e., decarboxylation and dehydration reactions. In addition, the reaction rates of decomposition are analysed in a wide range of temperatures, i.e., 298-900 K and at atmospheric pressure.