【摘要】 本文用单电子化学吸附理论和复能积分方法,计算了CO在双金属Ni/Cu（Cu/Ni）体系和Ni_xCu_1-x二元合金表面上的化学吸附能。用紧束缚模型描述衬底。计算中用了格林函数方法和平均T-矩阵近似,结果表明:（I）在Cu衬底上淀积Ni薄层,化学吸附加强;反之,在Ni衬底上淀积Cu薄层,化学吸附减弱。（2）CO在Ni_xCu_1-x二元合金表面上的化学吸附随Ni浓度的增加而加强。Cu在Ni_xCu_1-x合金表面的偏析在一定程度上减弱了CO在Ni_xCu_1-x合金上的吸附。更多还原

【Abstract】 The chemisorption energy of CO on bimetallic catalyst Ni/Cu （Cu/Ni） and disordered binary alloys Ni_xCu_1-x is investigated by using the one-electron chemisorption theory and the complex-energy-plane integration approach. The tight-binding approximation is employed to model the substrates. The Green function method and the average T-matrix approximation are used. The results show that（1） when the Ni is deposited Cu substrate, the chemisorption is strengthened, conversely, the chemisorption is weakened.（2） the chemisorption of CO on disordered binary alloy Ni_xCu_1-x is strengthened with the increase of bulk Ni concentration, the Cu segregation to the Ni_xCu_1-x alloy surface can weaken the chemisorption.更多还原