A reactive molecular dynamics study of NO removal by nitrogen-containing species in coal pyrolysis gas

Coal splitting and staging is a promising technology to reduce nitrogen oxides (NOx) emissions from coal combustion through transforming nitrogenous pollutants into environmentally friendly gasses such as (N2). During this process, the species in pyrolysis gas play dominant role NOx reduction. In research, series of reactive force field (ReaxFF) molecular dynamics (MD) simulations are conducted investigate fundamental reaction mechanisms NO removal by nitrogen-containing (HCN NH3) under various temperatures. The effects temperature on process consumption N2 formation illustrated during reduction with HCN NH3, respectively. Additionally, we compare performance NH3 propose control strategies for reburn processes. study provides new insights gas, which may help optimize operating parameters processes decrease combustion.