Investigation on oxidative pyrolysis characteristics of bituminous coal through thermal analysis and density functional theory

Abstract

At present, coal is still the main source of energy supply in China. However, However, coal dust, due to spontaneous combustion or gas explosion, seriously affects underground safety production and also threatens the occupational health of underground workers. To understand the causes of harm caused by coal from the perspective of its oxidative pyrolysis characteristics, bituminous coal was selected as the experimental coal sample, To further understand the oxidation pyrolysis characteristics of bituminous coal, thermal analysis and density functional theory were applied. By using industrial analysis, particle size analyzer, SEM and FTIR to characterize the experimental bituminous coal. The multi heating rate experiment of bituminous coal was carried out with thermogravimetric analyzer, and the kinetic analysis results displayed the apparent activation energy of oxidation pyrolysis of bituminous coal ranges from 118.57 to 124.96 kJ mol−1. The TG-FTIR experiments found the main gaseous products of the oxidation pyrolysis of bituminous coal were CO and CO2. The surface electrostatic potential and bond dissociation energy of bituminous coal structure were analyzed by density functional theory. The research results provide important preliminary references for the safe mining of coal mines and the industrial application of bituminous coal.