O在Rh(100)表面吸附的密度泛函理论研究

Density Functional Theory Study of O Adsorption on the Rh(100) Surface

采用第一性原理的密度泛函理论计算了O原子在Rh(100)表面的吸附,得到了电子特性及各种结构参数,并给出了不同覆盖度下O原子在Rh(100)表面上3个位置吸附后的能量.结果表明,O原子在Rh(100)表面可以发生稳定的吸附,最高吸附能为2.53eV.同时,通过对O原子的态密度进行分析,得到如下结论:O原子在Rh(100)面上的吸附主要是由于O的2p轨道与基底金属的4d轨道相互作用的结果.

The density functional theory in first-principle studies were adopted to calculate adsorption of O on Rh（100） surface, and the electronic property, the structure parameters and the adsorption energy at three adsorption sites of O on Rh（100） surface at different coverages were obtained. Stable adsorption configurations between the O and the Rh（100） surface were noticed, with a highest adsorption energy of 2.53 eV.It was concluded from an analysis of the density of states of O atom that the adsorption of O atoms on Rh（100） surface is mainly induced by the interaction between the 2p orbit of O atom and the 4d orbit of the base metal.