采用密度泛函理论计算研究了碱性介质中甲醇在清洁的PtAu(111)和Pt(111)表面、及有CO存在的PtAu(111)和Pt(111)表面的氧化。计算结果表明,在碱性介质中,预吸附的CO促进了甲醇在PtAu(111)和Pt(111)表面氧化的每一步反应,这与其在Au(111)表面的作用相似。究其原因,是由于CO的吸附增强了OH的稳定性和碱性,从而增强了OH夺取氢原子的能力。 Density functional theory calculations have been performed to investigate methanol oxidation to formic acid on PtAu(111) and Pt(111) surfaces with and without CO in alkaline media. The calculated results show that the pre-adsorbed CO species promotes almost every step involved in the oxidation of methanol on PtAu(111) and Pt(111) surfaces, which is similar to that observed on a Au(111) surface. These findings may be attributed to the relatively high stability and strong basicity of the OH species induced by the adsorption of CO, and the enhanced ability to strip the H atoms
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