(748b) Computational Study of Simultaneous Removal of Nitrous Oxide and Carbon Mono Oxide from Flue Gases

N₂O have very noxious effects on environment as green hose gas in stratosphere and ozone depleting catalyst in lithosphere and CO is a fatal gas. In this study we used spin polarized density functional theory calculations to investigate the possible action of the Si-coordinated nitrogen doped (Si@N₄C₅₄) fullerene as potent catalyst for N₂O reduction and CO oxidation. Our computed results suggest that Si atom is strongly trapped in the N₄-cavity of the N₄C₅₄ with larger negative adsorption energy of -185.91 kcal/mol. The N₂O molecule dissociates into O* and N₂, where O* remains adsorb over the Si@N₄C₅₄ surface. The carbon monoxide on the surface of the catalyst reacts with oxygen forming CO₂ and the energy barrier for the elimination of the adsorbed O* by CO molecule is 10.90 kcal/mol. The catalytic reduction of N₂O and oxidation of CO take place in the presence of O₂ molecule. This process can be used effectively for the mitigation of N₂O and CO pollution.