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

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