The evolution patterns of active functional groups and reaction pathways during the low-temperature oxidation process of coal
This study employed the in-situ infrared experiment(In-situ FTIR)to investigate the content changes of key active functional groups during the low-temperature oxidation process so as to obtain the transformation patterns between functional groups.Based on the quantum chemistry theory,we conduc-ted structural optimization,transition state configuration analysis,thermodynamic parameter calcula-tions and intrinsic reaction coordinate(IRC)computations on the constructed coal molecular models by using GaussView 6.0 and Gaussian 16.This serves for a comprehensive understanding of the evolution patterns and reaction pathways of active functional groups during coal low-temperature oxidation at both macroscopic and microscopic levels.Results reveal that—CH3,—CH2—in coal could transform into oxygen-containing functional groups such as—CHO,—COOH,—OH during low-temperature oxida-tion.The reactions of key active functional groups in coal with O2 were found to be endothermic,requi-ring external heat input,while those with·OH were exothermic,albeit initial dependance on the orig-inal·OH in coal.This research contributes to the further understanding of the mechanism underlying low-temperature oxidation of coal.
spontaneous combustion of coalactive functional groupreaction pathwayquantum chemistrymolecular simulation
万方数据
维普
