Bo Chen1, Bo Liu2,*, Yong Chao3, Chao Zhong1
Journal of Renewable Materials, Vol.10, No.12, pp. 3491-3504, 2022, DOI:10.32604/jrm.2022.021302
Abstract The formation process of aromatic hydrocarbon tar during the pyrolysis process of biomass components of cellulose and lignin was carried out by quantum chemical calculation based on density functional theory method
B3LYP/6-31G++(d, p). 5-Hydroxymethylfurfural was chosen as the model compound of cellulose and hemicellulose, and syringaldehyde was chosen as the model compound of lignin. The calculation results show that the
formation process of cellulose monocyclic aromatic hydrocarbon tar is the conversion process of benzene ring
from furan ring, and the highest reaction energy barrier appears in the process of decarbonylation, which is
370.8 kJ/mol. The… More >