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本文用一维紧束缚模型和单电子化学吸附理论,在平均T矩阵近似下,研究了CO和O在无序二元合金NixCu1-x表面上的化学吸附特性,结果表明,CO和O在NixCu1-x表面上的化学吸附具有类似的性质,随合金中Ni浓度的增加,化学吸附能降低,化学吸附加强,Cu在NiCu合金表面的偏析在一定程度上减弱了CO和O在NiCu表面上的吸附。One-dimensional tight-binding model and the one-electron chemisorption theory are used to calculate the chemisorption energy of CO or O on NixCu1-x surface under the average T-matrix approximation. It is found that the chemisorption of CO and O on NixCu1-x are strengthened with the increase of bulk Ni concentration. The Cu segragation to the NiCu alloy surface may weaken the chemisorption.
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