Mechanisms Study of NH^sub 3^ Formation in the Reaction Between H^sub 2^ and Char Edge Models Containing 2-Pyridone

• Published in: Combustion science and technology Vol. 186; no. 9; p. 1225
• Main Authors: Xin, Jing, Sun, Baomin, Zhu, Hengyi, Yin, Shujian, Yang, Xiaochu, Wang, Tao
• Format: Journal Article
• Language: English
• Published: New York Taylor & Francis Ltd 01.09.2014
• Subjects: Ammonia; Emissions control; Nitric oxide
• ISSN: 0010-2202; 1563-521X

Molecular modeling research based on transition state theory and density functional theory was performed to clarify the mechanisms for NH^sub 3^ evolution during the reaction of H^sub 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^sub 3^ formation. The results indicate that formation of -NH^sub 2^ radicals is possible for both char edge models containing 2-pyridone in the zigzag and armchair configurations. Then, NH^sub 3^ can be produced through homogeneous hydrogen abstraction. It is found that the reaction of releasing NH^sub 3^ can be completed relatively easily with the char edge model containing 2-pyridone in the armchair configuration. Most pathways for NH^sub 3^ evolution appear to involve endothermic reactions for both configurations. These results provide a reference and basis for controlling the emission of nitrogen oxide.