摘要
Pyridine is one of the main nitrogen-containing compounds in coal,and its pyrolytic mechanism to generate NO_(x)precursors(mainly NH_(3)and HCN)remains unclear.In this work,the possible pathways for the pyrolysis of pyridine to form HCN and/or NH_(3)were investigated by the density functional theory method,and the effects of H_(2)O 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 NH_(3).The existence of H_(2)O has significant effects on the decomposition of pyridine,as it participates in pyridine pyrolysis to form NH_(3)rather than HCN as the major product.
基金
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)
Fundamental Research Funds for the Central Universities(Grant Nos.2020DF01,2020 MS020,2018ZD08)for financial support.
