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

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

Coal is a major contributor to the global emission of nitrogen oxides (NOx). The NOx 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 NOx from the decomposition of N-containing c...

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Bibliographic Details
Main Authors: Ji Liu, Qiang Lu, Xiao-yan Jiang, Bin Hu, Xiao-lei Zhang, Chang-qing Dong, Yong-ping Yang
Format: Article
Language:English
Published: MDPI AG 2018-03-01
Series:Molecules
Subjects:
pyrrole pyrolysis
H2O
NOx precursor
NH3
HCN
DFT
Online Access:http://www.mdpi.com/1420-3049/23/4/711

Internet

http://www.mdpi.com/1420-3049/23/4/711

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