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Ab initio study on the adsorption mechanism of oxygen on Cr_2AlC (0001) surface

机译：从头开始研究氧在Cr_2AlC（0001）表面的吸附机理

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摘要

We performed an investigation of the early stage oxidation of the technologically relevant Cr_2AlC (0001) surface by ab initio calculations. In this work, the geometrical structure, bonding character, and electronic structure of the Cr_2AlC (0001) 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 Cr_2AlC (0001) 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 Cr_2AlC (0001) 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 Cr_2AlC (0001) surface oxidation resembling that of (111) layer of pure Al FCC phase.
机译：我们通过从头算计算对技术上相关的Cr_2AlC（0001）表面进行了早期氧化研究。在这项工作中，通过DFT计算系统地研究了具有或没有单个氧原子和分子吸附的Cr_2AlC（0001）裸露表面的几何结构，键合特性和电子结构。考虑了四个可能的端接Al-，Cr（C）-，C-和Cr（Al）端接的Cr_2AlC（0001）表面。比较了四种构型的相应表面能，表明铝和Cr（C）端接的表面比其他两种情况的C-和Cr（Al）端接的表面更稳定。对于最稳定的情况，铝终止的Cr_2AlC（0001）表面，通过评估各种吸附机理的吸附能，建立了描述氧-表面相互作用的详细模型。基于对所产生的原子模型的能量学和结构性质的评估，结果指向了与纯Al FCC相的（111）层相似的Cr_2AlC（0001）表面氧化初期的一致图片。

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  • 来源
    《Applied Surface Science》 |2014年第1期|45-54|共10页
  • 作者

    Neng Li; Ridwan Sakidja; Wai-Yim Ching;

  • 作者单位

    State Key Laboratory of Silicate Materials for Architectures, Wuhan University ofTechnology, 122 Luoshi Road, Wuhan 430070, PR China,Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, PR China,Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO 64110, USA;

    Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO 64110, USA;

    Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO 64110, USA;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    MAX phases; Cr_2AlC; Surface structure; Oxidation;

    机译：MAX阶段;Cr_2AlC;表面结构;氧化作用;

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