Theoretical study on the effect of H2O on the formation mechanism of NOx precursors during indole pyrolysis
Ziqi Wang1, Jun Shen1(), Xuesong Liu1, Sha Wang1, Shengxiang Deng1, Hai Zhang2, Yun Guo1()
1. School of Mechanical and Automotive Engineering, Shanghai University of Engineering Science, Shanghai 201620, China 2. School of Mechanical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
The incineration technology of kitchen waste is one of the effective technologies to achieve the resource utilization of municipal solid waste. Pyrolysis is an important stage of incineration. Indole is a rich initial product in the pyrolysis process of kitchen waste, and the presence of H2O has a significant impact on the decomposition of indole to form NOx precursors. Therefore, this study uses density functional theory method to study the effect of H2O on the thermal decomposition of indole to produce NH3, HNCO, and HCN. When H2O participates in the reaction, it can provide oxidative groups to generate a new product HNCO, which is different from the previous findings by indole pyrolysis without the presence of H2O. Meanwhile, this study theoretically proves that NH3 is easier to form than HCN. This is consistent with the phenomenon that NH3 release is higher than HCN release in pyrolysis experiment. In addition, compared with the individual pyrolysis of indole, the participation of H2O reduces the energy barriers for the formation of NH3 and HCN during indole pyrolysis, thereby promoting the formation of NH3 and HCN.
. [J]. Frontiers of Chemical Science and Engineering, 2024, 18(6): 67.
Ziqi Wang, Jun Shen, Xuesong Liu, Sha Wang, Shengxiang Deng, Hai Zhang, Yun Guo. Theoretical study on the effect of H2O on the formation mechanism of NOx precursors during indole pyrolysis. Front. Chem. Sci. Eng., 2024, 18(6): 67.
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