Thermal decomposition mechanism of levoglucosan during cellulose pyrolysis

► Mechanism study of levoglucosan thermal decomposition during cellulose pyrolysis. ► Direct CO, CC bond breaking decomposition and levoglucosan dehydration. ► 9 pathways and 16 elementary reactions are modeled; all the thermodynamic properties are obtained. ► Dehydration with a hydrogen atom from C3 and a hydroxyl group from C2 is the preferred pathway. ► The CO bond breaking decomposition is easier than the CC bond breaking decomposition.