Abstract:

The Vehicle exhaust gas generally contains nitrogen oxides and the fossil fuel which do greatly harm to air environment. Although the use of catalytic converters for the vehicle gas has resulted in considerable progress in the past twenty years, a theoretical framework for explaining the experimental observations fashion is still lacking. We use the UBI-QEP method^[1] to analyze the chemisorbed species and calculate the energies of elementary reactions on following six mental single crystal surfaces:Pt(111),Pd(111), Rh(111),Ag(111),Cu(111) and Ni(111). It will help us to realize the reaction mechanism and choose the best suitable catalysts.