采用密度泛函理论对Rh(111)表面上CO和O的吸附和共吸附进行了系统的研究,计算了三类不同的共吸附结构. 从吸附能和化学位移的角度,通过与已有实验结果对比,推断出可能存在的吸附构型. CO和O之间存在较大的排斥作用,在表面上竞争吸附. 电子结构分析发现,这种排斥作用来源于CO和O之间与Rh的d轨道成键的竞争. 用密度泛函理论计算的化学位移与实验测量结果一致,说明化学位移的理论计算能辅助对表面结构的预测.
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