Abstract: Based on Hartree-Fock and DFT theories,steric models of NO,CO and O2 adsorbed on Cu+ in Cu+ zeolite have obtained.The results show that the most stable structures are formed in linear adsorption of small molecules on Cu+ which can make steric hindrance least and energy minimum,while the other structuresof non-linear adsorption can also exist but are much less stable.Potential energy curve and effect of temperature on the adsorption are also computed.At lower temperature the adsorption is more stable in the reaction temperature ranging from 500 to 800 K.Two NO molecules can be stably adsorbed on one Cu+ to form Cu+ (NO)(ON) structure and lead to NO reduction.

Key words: NOx, CO, Select catalysis reduction(SCR), Adsorption, Hartree-Fock