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采用Einstein-Schrieffer化学吸附理论和复能积分技术在平均T矩阵近似(ATA)下计算了氢和氧在无序二元合金Cu-Ni表面上的化学吸附能.在我们的理论与计算中,计入了合金清洁表面偏析和化学吸附诱导表面偏析对化学吸附能的影响.结果发现,H和O在CuxNi1-x表面上的化学吸附具有类似的性质;化学吸附随Cu浓度的减小而加强;Cu在合金表面的偏析在一定程度上消弱了化学吸附.
The chemisorption energies of hydrogen and oxygen on the Cu-Ni surface of disordered binary alloys were calculated using the Einstein-Schrieffer chemisorption theory and energy integration technique under the average T matrix approximation (ATA). In our theory and calculation, the effects of alloy clean surface segregation and chemisorption induced surface segregation on chemisorption energy are accounted for. The results show that the chemisorption of H and O on CuxNi1-x surface has similar properties. The chemisorption increases with the decrease of Cu concentration. The segregation of Cu on the alloy surface weakens the chemisorption to a certain extent.