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.

Keywords:

• Char edge models
• Density functional theory
• Hydrogenation reaction
• NH₃ formation
• 2-Pyridone