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A theoretical investigation on the thermal decomposition of pyridine and the effect of H2O on the formation of NOx precursors

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Abstract

Pyridine is one of the main nitrogen-containing compounds in coal, and its pyrolytic mechanism to generate NOx precursors (mainly NH3 and HCN) remains unclear. In this work, the possible pathways for the pyrolysis of pyridine to form HCN and/or NH3 were investigated by the density functional theory method, and the effects of H2O on pyridine pyrolysis were also investigated. The results show that there are two possible reactions for the initial pyridine pyrolysis, i.e., internal hydrogen transfer and C-H bond homolysis, and that internal hydrogen transfer is more favorable. Nine possible reaction pathways following internal hydrogen transfer are obtained and analyzed. Among these pathways, pyridine prefers to produce HCN instead of NH3. The existence of H2O has significant effects on the decomposition of pyridine, as it participates in pyridine pyrolysis to form NH3 rather than HCN as the major product.

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Acknowledgements

The authors thank the National Natural Science Foundation of China (Grant Nos. 51922040 and 51821004), China Postdoctoral Science Foundation (Grant No. 2019TQ0091), Grants from Fok Ying Tung Education Foundation (Grant No. 161051), and Fundamental Research Funds for the Central Universities (Grant Nos. 2020DF01, 2020 MS020, 2018ZD08) for financial support.

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Authors and Affiliations

  1. National Engineering Laboratory for Biomass Power Generation Equipment, North China Electric Power University, Beijing, 102206, China

    Ji Liu, Xinrui Fan, Wei Zhao, Shi-guan Yang, Wenluan Xie, Bin Hu & Qiang Lu

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  1. Ji Liu
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Correspondence to Qiang Lu.

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11705_2020_2024_MOESM1_ESM.pdf

A theoretical investigation on the thermal decomposition of pyridine and the effect of H2O on the formation of NOx precursors

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Liu, J., Fan, X., Zhao, W. et al. A theoretical investigation on the thermal decomposition of pyridine and the effect of H2O on the formation of NOx precursors. Front. Chem. Sci. Eng. 15, 1217–1228 (2021). https://doi.org/10.1007/s11705-020-2024-8

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  • DOI: https://doi.org/10.1007/s11705-020-2024-8

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