Mechanisms Study of NH₃Formation in the Reaction Between H₂and 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 NH 3 evolution during the reaction of H 2 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 NH 3 formation. The results indicate that formation of −NH 2 radicals is possible for both char edge models containing 2-pyridone in the zigzag and armchair configurations. Then, NH 3 can be produced through homogeneous hydrogen abstraction. It is found that the reaction of releasing NH 3 can be completed relatively easily with the char edge model containing 2-pyridone in the armchair configuration. Most pathways for NH 3 evolution appear to involve endothermic reactions for both configurations. These results provide a reference and basis for controlling the emission of nitrogen oxide.