Simulation on Free Radical Reactionin the Co-pyrolysis Process of Walnut Shell and Biphenyl
This study used walnut shells(WS)as raw materials,biphenyl(E230)as model benzenoids,and adopted density functional theory(DFT)to simulate and calculate the mecha-nism of phenolic compound generation during co-pyrolysis of biomass and benzenoids.Based on the results of DFT calculations,it was found that the bond dissociation energy of the C-C bond was the smallest and had the highest activity in the thermal cracking reaction of E230,indicating that it had the highest reaction potential.The benzene free radicals generated by E230 pyrolysis com-bined with small molecule radicals such as OH·,CH3·and OCH3·generated by the pyrolysis of WS(taking lignin as an example)to produce phenol,p-methylphenol and 4-methylcatechol.
万方数据
维普
