Ab initio calculations for the reaction paths of levoglucosan: An intermediate of cellulose pyrolysis

Industrial wood wastes and domestic wastes are composed mostly of cellulose, which is the main constituent in plant materials. Reuse of these products as a biomass energy source is one way of solving the energy problems we are facing today. Studies on the pyrolysis of cellulose reveal that with more than 90 products and by-products, levoglucosan (1,6-anhydro-β-D- glucopyranose) as one of the main products is broken down to produce most of these smaller products. Ab initio calculations were carried out to elucidate the mechanisms of levoglucosan decomposition- an important parameter for char formation that is eyed to be a possible alternative energy source.