Molecular Dynamic Simulations of NO, NH3 Diffusion through ZSM-5

NOx pollutants emission are a threat to the natural environment and are rapidly increasing due to developingthe industries. They are causing a wide range of health concerns in humans and animals, hence, controlling theemission of nitrogen oxides is urgent environmentally. The purpose of this paper is to investigate the diffusion rates ofNO and NH3 molecules as the reactants of the SCR of NOx process through zeolite. ZSM-5 is known as an effectivezeolite for NOx removal from polluted air. In current study, benefiting from molecular simulation, diffusion of NO andNH3 through nanocatalysts was investigated using Materials Studio Package. Simulation time of 1 Ns accompanying 1fs time step, COMPASS27 Force Field and the cut off radios of 12.5 Ȧ was applied for performed runs. Calculateddiffusion rates indicated higher rate for NH3 compared to NO diffusion; however, Cu-ZSM5 catalyst demonstrateddifferent behaviour due to the specific interaction of ammonia with copper.

کلیدواژه ها:

Molecular Dynamic ، Simulation ، NOx ، Diffusion ، ZSM-5