Effects of nitrogen-free species on NO removal performance by coal pyrolysis gas via reactive molecular dynamics simulations

ZZ Bai and XZ Jiang and KH Luo, JOURNAL OF THE ENERGY INSTITUTE, 107, 101172 (2023).

DOI: 10.1016/j.joei.2023.101172

Coal splitting and reburning is a promising technology to control NO emissions during coal combustion. During this process, coal pyrolysis gas is used as reburn fuel to convert NO to N2. Nitrogen-containing compounds (HCN and NH3) play dominant roles in the NO reduction performance. In this study, we investigated the influence of nitrogen- free species (CH4, CO and H2) in coal pyrolysis gas on the NO reduction by HCN and NH3 via reactive force field (ReaxFF) molecular dynamics (MD) simulations. The nitrogen distribution in products is determined and monitored during the process of NO removal by HCN and NH3 under different additives. In addition, mechanisms of NO reduction by HCN and NH3 are revealed, accounting for the changes of nitrogen distribution in the products at the atomic level. The present research provides new insights into the influence of CH4, CO and H2 on the NO reduction by HCN and NH3, which may be helpful to reduce the NOx emissions during coal combustion by optimising the nitrogen-free components of coal pyrolysis gas.

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