Density functional and experimental study of NO/O2 on zigzag char

Abstract In this paper, quantum chemistry computation (density functional theory) of multi-air-staged combustion was investigated in combination with experiment. It was found that the presence of oxygen in the combustion environment has a great influence on the surface chemistry of coal char. In the reaction pathway, the ring-opening reaction happens first, and is followed by NO adsorption. Afterwards, the ring-closure reaction takes place, leaving the nitrogen atom trapped in the inner char molecule. This reaction route effectively inhibits NO formation and achieves the aim of controlling NO emissions. In the staged combustion experiments, the consumption of O2/NO was accompanied by an increase in the CO2 concentration. The quantum chemistry computation successfully interprets the recent experimental trends displayed in multi-air-staged combustion.