Abstract
The conversion of inedible biomass by fast pyrolysis is a promising route for sustainable production of renewable fuels and value-added chemicals, but low selectivity toward desired products hampers its economic viability. Understanding the molecular-level reaction pathways of biomass fast pyrolysis could be the key to overcoming this challenge. However, the effects of intramolecular and interchain hydrogen bonds near the reaction center have not been thoroughly explored. In this work, the reaction pathways and kinetics of fast pyrolysis of cellulose, a major component of biomass, were investigated using the density functional theory. A new intramolecular hydroxyl-activated mechanism is presented for cellulose activation. Our calculations incorporating noncovalent interactions accurately captured the activation energy of 50.8 kcal mol-1, agreeable with the apparent activation energy measured experimentally. The findings of cellulose pyrolysis provide insights into the investigation of interactions during real-life biomass pyrolysis.
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