DFT Study on the Behavior of 3-Butenamide During Pyrolysis: Formation of NOx Precursors and Cyclization

Abstract

ABSTRACT The nitrogen component in kitchen waste is converted into amines/amides during pyrolysis, which are then converted into nitriles and heterocycles, accompanied by the formation of nitrogen oxides precursors (HNCO,NH3 and HCN). This study investigates the pyrolysis behavior of 3-butenamide, an important amide during kitchen waste pyrolysis. It finds that the formation of NH3 is superior to HCN and HNCO. Meanwhile, the only formation pathway of HCN successfully validates the prediction of HCN formation pathway by previous researchers. In addition, the cyclization reaction of 3-butenamide is easier than the formation reaction of HCN but more difficult than the formation reaction of NH3, which can explain the release characteristics of NH3 and HCN in previous experiments.