Exploring carbon dioxide generation in combustion of long-flame coal in Huating mining area by using ReaxFF MD

Coal combustion contributes to 44% of global fuel CO2 emissions. Until now, there has less effective means to study the generation mechanism of carbon dioxide. To approach the generation mechanism of CO2 in coal combustion process at atomic level, the structure information of long-flame coal from Huating mining area, Gansu, China was characterized by ultimate analysis, 13C NMR and XPS. According to these information, one new average structure model was established, its parameters are consistent with the experimental results. Then reactive force field (ReaxFF) molecular dynamics (MD) simulations in 2000–3500 K were performed. Four types of intermediates (Rn–O, Rn–CHO, Rn–CO2, and C2O2) that correspond to four generation routes of CO2 were obtained from the ReaxFF MD simulations. The intermediates can generate CO2 through attacks from oxygen-containing radicals or cleavage of the C–C bond. Rn–O and Rn–CHO can generate CO as intermediates. The oxidation route of acetylene, which first oxidised into C2O2 and then further oxidised into CO2, was analysed using density functional theory (DFT) calculations at the M062X/6–311** level. The DFT results demonstrate the precision of ReaxFF MD calculations. The results can improve the understanding of CO2 generation during coal combustion.