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The selective catalytic reduction reaction belongs to the gas-solid multiphase reaction,and the adsorption of NH3 and NO on CuO/y-Al2O3 catalysts plays an important role in the reaction.Performance of the CuO/y-Al2O3 catalysts was explored in a fixed bed adsorption system.The catalysts maintain nearly 100％ NO conversion efficiency at 350 ℃.Comprehensive tests were carried out to study the adsorption behavior of NH3 and NO over the catalysts.The desorption experiments prove that NH3 and NO are adsorbed on CuO/y-Al2O3 catalysts.The adsorption behaviors of NH3 and NO were also studied with the in-situ diffusion reflectance infrared Fourier transform spectroscopy methods.The results show that NH3 could be strongly adsorbed on the catalysts,resulting in coordinated NH3 and NH+4.NO adsorption leads to the formation of bridging bidentate nitrate,chelating bidentate nitrate,and chelating nitro.The interaction of NH3 and NO molecules with the Cu2+ present on the CuAl2O4 (100) surface was investigated by using a periodic density functional theory.The results show that the adsorption of all the molecules on the Cu2+ site is energetically favorable,whereas NO bound is stronger than that of NH3 with the adsorption site,and key information about the structural and energetic properties was also addressed.