Reactive Molecular Dynamics Study of NOx Reduction with Urea and Ammonia

NOx gases like NO and NO2 harm the environment and health; they contribute to smog, acid rain, and ozone depletion.Using ammonia or urea, SNCR and SCR methods can effectively reduce NOx emissions, but the SCR mechanism remains debated.This study employed the ReaxFF method to delve into NOx reduction using ammonia and urea in the gas phase, aiming to uncover the molecular reaction mechanism.Results suggest nitrosamine is the primary route for gas-phase NOx reduction, but HON also plays a part; oxygen molecules boost the reaction rate.