Theoretical study on the effect of H₂O on the formation mechanism of NO_x precursors during indole pyrolysis

Abstract

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 NO_x 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.

Graphical abstract

Keywords

indole / pyrolysis / H₂O / NO_x precursors / DFT

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Competing interests

The authors declare that they have no competing interests.

Acknowledgements

This work was supported by National Natural Science Foundation of China (Grant Nos. 52276127 and 51704194) and Youth Scientific Research Team Cultivation Program of Shanghai University of Engineering and Technology (Grant No. QNTD202101).

Electronic Supplementary Material

Supplementary material is available in the online version of this article at https://doi.org/10.1007/s11705-024-2425-1 and is accessible for authorized users.

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