Theoretical Study on Adsorption and Desorption of N, O-containing Complexes on Cu, Ag,Ni, Pd, Pt Metal Surfaces

Adsorption of complexes （NO）_x) on the Cu（111）, Ag（111）, Ni（111）, Pd（111） and Pt （111） metal surfaces has been studied theoretically by using ASED-MO method. The results indicate that among the above five metals, Pt has the strongest catalytic activity for the reduction of NO_x to N₂ while purifying the tail gases, and the catalytic reaction mecanism is as follows:NO molecule is firstly adsorbed on the surface of Pt, then N-O bond breaks and becomes two isolated N and O atoms. These two atoms can be easily desorbed from the surface of Pt, and two free N atoms are likely to form a N₂ molecule .