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. The first-principles method was used to study the adsorption energy and electronic structure of O atom on the transition metal Ir (100) surface with the change of coverage. The results were compared with the results of similar systems. The results show that: The surface adsorption is closely related to the d-state electronic structure of the metal surface, and there is a linear relationship between the oxygen atomic adsorption energy on the different transition metal (111) surface and the oxygen atom adsorption energy fitting results on the Pt (111) surface.