Mechanisms Study of NH3 Formation in the Reaction Between H2 and Char Edge Models Containing 2-Pyridone

Abstract

Molecular modeling research based on transition state theory and density functional theory was performed to clarify the mechanisms for NH3 evolution during the reaction of H2 with char edge models containing 2-pyridone in zigzag and armchair configurations. The thermal chemical activation energy and enthalpy change were calculated in the overall process of NH3 formation. The results indicate that formation of −NH2 radicals is possible for both char edge models containing 2-pyridone in the zigzag and armchair configurations. Then, NH3 can be produced through homogeneous hydrogen abstraction. It is found that the reaction of releasing NH3 can be completed relatively easily with the char edge model containing 2-pyridone in the armchair configuration. Most pathways for NH3 evolution appear to involve endothermic reactions for both configurations. These results provide a reference and basis for controlling the emission of nitrogen oxide.