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中文摘要：
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．
英文摘要：
CO and O adsorption and co-adsorption on Rh（ 111 ） surfaces were studied by density functional theory calculations, Three types of co-adsorption systems, （2 × 2）-（CO＋ O）, （2 × 2）-（2CO＋ O）, and （2 × 2）-（CO＋ 2O）, were considered from energy, geometry, work function, and chemical shift points of view. The interactions between CO and O are repulsive, which is explained in terms of bonding competition. The calculated chemical shift of CO and O agrees well with experimental studies, which convince that it is a powerful method to predict the adsorption from theoretical chemical shifts.
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