Theoretical Study on the Formation Mechanism of NOx Precursors During the Pyrolysis of 2,4-Imidazolinediketone

Abstract

ABSTRACT The incineration technology of food waste is one of the effective technologies for achieving waste resource utilization and harmless utilization. As the most fundamental and important stage in the incineration process, it is necessary to conduct detailed research on the pyrolysis mechanism. Therefore, this article selects 2,4-imidazolidinedione as the representative chemical compound for food waste. Study the pyrolysis mechanism of 2,4-imidazolidinedione and the reaction pathway of NOx precursor generation by using density functional theory (DFT) calculation.The possible paths of NH3, HCN and HNCO formation from C-N/C-C bond fracture and C-N bond direct fracture caused by H-transfer are proposed. The formation path of NH3 has low energy barrier and high reaction rate constant at low temperature. At the same time, it explained that the release of HCN increases with the increase of temperature. In addition, this study has also theoretically demonstrated that the reaction path of NH3 is more prone to occur compared to HCN, which finely interprets the yield trend of NH3 and HCN in the experiment.