Levoglucosan decomposition is an important step during cellulose pyrolysis, also it is one important step for tar cracking, the mechanism of levoglucosan thermal decomposition was studied in this paper using density functional theory (DFT) methods. 8 different pathways including 30 elementary reactions for levoglucosan dissociation were studied, where in total 8mol levoglucosan as reactant. The properties of the reactants, transition states, and products for every elementary reaction are obtained. It is found that the main energy barrier for levoglucosan decomposition is 222-388 kJ/mol, when there is energy of 222 kJ/mol, 1mol of 1,2-dihydroxyethene can be formed, and when the input energy is higher than 388 kJ/mol, the decomposition is almost finished, where 1mol CO, 8mol H2O, and 18mol aldehyde or ketone can be formed.

Density functional study on levoglucosan decomposition during cellulose pyrolysis

243rd National Meeting (2012)

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