Quantitative study of the pyrolysis of levoglucosan to generate small molecular gases.

ABSTRACT: Biomass pyrolysis can be used to obtain clean fuels, such as liquids or gases, and is a promising approach to biomass energy utilization. Levoglucosan (LG) is an important product of biomass pyrolysis. The study of its thermal decomposition process is helpful for understanding the mechanisms underlying biomass pyrolysis. We investigated the decomposition of LG using a density functional theory method based on quantum mechanics. In this paper, we studied 23 possible reaction paths for LG pyrolysis to generate small molecular gases and 51 compounds (including reactants, intermediates, and products), and quantified the 47 transition states involved in the pathway. The optimal reaction path of CO₂ is ring opening → decarboxylation, with an energy span of 301 kJ mol^-1. The

SUBMITTER: Guo S 

PROVIDER: S-EPMC9064809 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature