掺杂对Al(111)面氧分子吸附性能影响

为了揭示掺杂对Al(111)面O2吸附性能影响规律。采用基于密度泛函理论（Density Functional Theory, DFT）的第一性原理计算方法，通过构建模型以及设置计算参数，计算得到了不同O原子覆盖度下Ni、Mn、Si掺杂对应Al(111)面吸附O2的吸附能、功函、Bader电荷、差分电荷密度、以及态密度。研究表明：当氧原子覆盖度较低情况下，纯铝表面吸附能绝对值最大，转移电子数最多，原子之间存在相互作用并主要由最外层电子轨道决定。当氧原子覆盖度增大至3/8时，掺杂表面吸附能大于纯铝表面，掺杂促进了Al(111)面吸附氧分子。结果表明：Al(111)面吸附氧分子的能力不仅与掺杂元素有关，还与各表面O原子的覆盖度有关，当O原子覆盖度较低时，Mn、Si、Ni掺杂抑制了O2吸附，当覆盖度较高时，Ni、Mn、Si掺杂促进了O2吸附。

Effect of Doping on Oxygen Adsorption on Al (111) Surface

In order to reveal the influence of doping on the O2 adsorption performance of Al(111) surface. In this paper, the first-principles calculation method based on density functional theory (DFT) is used. Through the establishment of the model and the setting of calculation parameters, the adsorption energy, work function, Bader charge, differential charge density and density of states of Ni, Mn and Si doped Al(111) surface adsorbed O2 under different O atom coverage are calculated. The results show that under the condition of fixing the number of O2 adsorption and changing the doping elements, the absolute value of the surface adsorption energy of pure aluminum is the largest (8.754 eV)and the number of transferred electrons is the largest (1.713), while the surface adsorption energy and the number of transferred electrons corresponding to Si, Ni and Mn doping decrease in turn. There is interaction between atoms and is mainly determined by the outermost electron orbit. Under the condition of fixed doping elements changing the number of O2 adsorption : when the coverage is less than 3/8, the adsorption energy of O2 adsorbed on each doped surface is less than the adsorption energy of pure aluminum surface, Ni, Mn, Si doping inhibits O2 adsorption, but when the coverage of O atoms is greater than or equal to 3/8, the adsorption energy of each doped surface is greater than the adsorption energy of pure aluminum surface, Ni, Mn, Si doping promotes O2 adsorption. The results show that the ability of Al(111) surface to adsorb oxygen molecules is not only related to the doping elements, but also to the coverage of O atoms on each surface. When the coverage of O atoms is low, the doping of Mn, Si and Ni inhibits the adsorption of O2 ; when the coverage is high, the doping of Ni, Mn and Si promotes the adsorption of O2.