Ab initio study on the adsorption mechanism of oxygen on Cr2AlC (0001) surface | |
Li Neng; Sakidja Ridwan; Ching Wai-Yim | |
刊名 | APPLIED SURFACE SCIENCE
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2014 | |
英文摘要 | We performed an investigation of the early stage oxidation of the technologically relevant Cr2AlC (0 0 0 1) surface by ab initio calculations. In this work, the geometrical structure, bonding character, and electronic structure of the Cr2AlC (0 0 0 1) bare surface with or without single oxygen atom and molecular adsorption had been systematically investigated by DFT calculation. Four possible terminations Al-, Cr(C)-, C- and Cr(Al)-terminated Cr2AlC (0 0 0 1) surface are considered. The corresponding surface energies of the four configurations are compared, indicating that the Al- and Cr(C)-terminated surfaces are more stable than the other two cases C- and Cr(Al)-terminated surfaces. For the most stable case, Al-terminated Cr2AlC (0 0 0 1) surface, a detailed model describing the oxygen–surface interactions is developed by assessing the adsorption energetics of various adsorption mechanisms. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results point to a consistent picture of the initial stage of the Cr2AlC (0 0 0 1) surface oxidation resembling that of (1 1 1) layer of pure Al FCC phase. |
收录类别 | SCI |
原文出处 | http://www.sciencedirect.com/science/article/pii/S0169433214015931?np=y |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.siat.ac.cn:8080/handle/172644/5368] ![]() |
专题 | 深圳先进技术研究院_集成所 |
作者单位 | APPLIED SURFACE SCIENCE |
推荐引用方式 GB/T 7714 | Li Neng,Sakidja Ridwan,Ching Wai-Yim. Ab initio study on the adsorption mechanism of oxygen on Cr2AlC (0001) surface[J]. APPLIED SURFACE SCIENCE,2014. |
APA | Li Neng,Sakidja Ridwan,&Ching Wai-Yim.(2014).Ab initio study on the adsorption mechanism of oxygen on Cr2AlC (0001) surface.APPLIED SURFACE SCIENCE. |
MLA | Li Neng,et al."Ab initio study on the adsorption mechanism of oxygen on Cr2AlC (0001) surface".APPLIED SURFACE SCIENCE (2014). |
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