Molecular dynamics and Monte Carlo simulations of molecules through ZSM-5 nano-catalysts applied in SCR of NOx with ammonia: Effect of Cu heteroatom

NOx, generally used for nitric oxides (NO and NO2), is one of the important atmospheric pollutants. Selective catalytic reduction (SCR) of NOx with ammonia has widely been considered to be an effective technology for reducing the emissions of NOx pollutants. Zeolites are recognized as the proper catalytic support in SCR of NOx. In this study, Molecular Dynamics and Monte Carlo methods were applied to study the adsorption and diffusion behavior of molecules in the catalytic process of NOx reduction using the Materials Studio package. Metal interactions with the ZSM-5 catalyst and the role of the metals during the two major catalytic stages, adsorption and diffusion processes, were investigated. The results revealed the adsorption capacity was increased by adding copper cations to the ZSM-5. Furthermore, we achieved a high selectivity of desired products for the Cu-ZSM5 catalyst at 300 °C which was in a good correlation with empirical work results.