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Coal is a major contributor to the global emission of nitrogen oxides (NO x ). The NO x formation during coal utilization typically derives from the thermal decomposition of N-containing compounds (e.g., pyrrolic groups). NH₃ and HCN are common precursors of NO x from the decomposition of N-containing compounds. The existence of H₂O has significant influences on the pyrrole decomposition and NO x formation. In this study, the effects of H₂O on pyrrole pyrolysis to form NO x precursors HCN and NH₃ are investigated using the density functional theory (DFT) method. The calculation results indicate that the presence of H₂O can lead to the formation of both NH₃ and HCN during pyrrole pyrolysis, while only HCN is formed in the absence of H₂O. The initial interaction between pyrrole and H₂O determines the N products. NH₃ will be formed when H₂O attacks the C₂ position of pyrrole with its hydroxyl group. On the contrary, HCN will be generated instead of NH₃ when H₂O attacks the C₃ position of pyrrole with its hydroxyl group. In addition, the DFT calculations clearly indicate that the formation of NH₃ will be promoted by H₂O, whereas the formation of HCN is inhibited.

Theoretical Investigation of the Formation Mechanism of NH3 and HCN during Pyrrole Pyrolysis: The Effect of H2O