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- Title
掺杂对 Al(111)面氧分子吸附性能影响.
- Authors
张亚婷; 任克亮; 纪华; 杨佳; 丁丽宏; 马海萍
- Abstract
In order to reveal the influence of doping on the O2 adsorption performance of Al (111) surface. The first-principles calculation method based on density functional theory (DFT) was used to calculate the adsorption energy, work function, Bader charge, differential charge density and density of states of O2 adsorbed on Al (111) surface doped with Ni, Mn and Si under different O atom coverage by constructing the model and setting the calculation parameters. The results show that when the coverage of oxygen atoms is low, the absolute value of adsorption energy on the surface of pure aluminum is the largest, and the number of transferred electrons is the largest. There is interaction between atoms and it is mainly determined by the outermost electron orbit. When the oxygen atom coverage increases to 3 / 8, the adsorption energy of doped surface is larger than that of pure aluminum surface, and doping promotes the adsorption of oxygen molecules on Al (111) surface. 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, Mn, Si, Ni doping inhibits O2 adsorption. When the coverage is high, Ni, Mn, Si doping promotes O2 adsorption.
- Publication
Science Technology & Engineering, 2023, Vol 23, Issue 33, p14163
- ISSN
1671-1815
- Publication type
Article