TY  - EJOU
AU  - Chen, Bo 
AU  - Liu, Bo 
AU  - Chao, Yong 
AU  - Zhong, Chao 

TI  - Formation Mechanism of Biomass Aromatic Hydrocarbon Tar on Quantum Chemistry
T2  - Journal of Renewable Materials

PY  - 2022
VL  - 10
IS  - 12
SN  - 2164-6341

AB  - 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 formation of lignin monocyclic aromatic hydrocarbon tar is mainly the process of side chains
removal and the formation of phenol, The highest reaction energy barrier appears in the process of decarbonylation, which is 374.9 kJ/mol. The reaction mechanism of phenanthrene formation from naphthalene was selected
as the formation of cellulose and lignin polycyclic aromatic hydrocarbon tar. The calculation results show that he
total barrier of the pathway that naphthalene dehydrogenates to form naphthalene free radicals and then reacts
with ethylene twice by addition action, finally occurs cyclization reactions and isomerizes to produce phenanthrene is lowest, that is 38.6 kJ/mol. So it is proved that the evolution of tar is the process of deoxygenation
and cyclization with the increase of the temperature from a theoretical point of view.
KW  - Cellulose; lignin; tar; aromatic hydrocarbon; quantum chemistry

DO  - 10.32604/jrm.2022.021302