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 is still lacking. We use the IJBI-QEP method to analyze the chemisorption species and calculate the energy of elementary reactions on six metal single crystal surfaces, Pt(III)，Pd(III)，Rh(III)，Ag(III)，Cu(III) and Ni(III). It will help us to realize the reaction mechanism and choose the best suitable catalysts. The sequence of chemisorption heat for N0, is Ni>Rh>Cu>Pd>Pt>Ag. The dissociation of N 0,de creases along the series Rh=Ni>Cu>Pd>Pt>Ag. The decomposition of NO can easy happen via NiO intermediate. From calculations at low coverage, we can see two possible pathways of N0, reduction, the direct dissociation and CO-aided dissociation. At high coverage, however, CO-aided dissociation is main pathway. For complete oxidation of carbon monoxide based catalysts may Pt, Pd, Ag and Cu are fine catalysts, but both Ni and Rh can not promote it. The Ni-Cu replace the noble metal catalysts (PI-Pd-Rh)