The chemisorption of oxygen on Ir(100) is studied using density functional theory calculations varying coverages from 0. 11 ML to 1. 0 ML. The calculated results are compared with those of similar systems. It is shown that the bond strength of O - M weakens with the increasing coverage and the strength is closely related to the distribution of different metal surface d-band states.%采用第一性原理方法对O原子在过渡金属Ir(100)表面吸附能和电子结构随覆盖度变化进行了理论研究,并与类似体系结果进行对比分析.研究结果表明:氧原子在不同过渡金属表面吸附强弱与金属表面d态电子结构密切相关,且在不同过渡金属(111)表面氧原子吸附能与Pt(111)表面的氧原子吸附能拟合结果呈线性关系.
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