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Volume 26 Issue 6
Jun.  2019
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文章导航 >  矿物冶金与材料学报（英文）  > 2019  >  26(6): 732-739
Li-nan Zhang, Xi-lin Xiong, Yu Yan, Ke-wei Gao, Li-jie Qiao, and Yan-jing Su, Atomic modeling for the initial stage of chromium passivation, Int. J. Miner. Metall. Mater., 26(2019), No. 6, pp. 732-739. https://doi.org/10.1007/s12613-019-1803-z
Cite this article as:
Li-nan Zhang, Xi-lin Xiong, Yu Yan, Ke-wei Gao, Li-jie Qiao, and Yan-jing Su, Atomic modeling for the initial stage of chromium passivation, Int. J. Miner. Metall. Mater., 26(2019), No. 6, pp. 732-739. https://doi.org/10.1007/s12613-019-1803-z
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研究论文

Atomic modeling for the initial stage of chromium passivation

  • Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China

  • Corrosion and Protection Center, Key Laboratory for Environmental Fracture (MOE, University of Science and Technology Beijing, Beijing 100083, China

  • SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, USA

  • 通讯作者:

    Yan-jing Su    E-mail: yjsu@ustb.edu.cn

  • The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. Here, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The calculated limiting potentials are in reasonable agreement with passivation potentials observed via experiment.
    • Research Article

    Atomic modeling for the initial stage of chromium passivation

    + Author Affiliations
      Abstract
    • The well-known anti-corrosive property of stainless steels is largely attributed to the addition of Cr, which can assist in forming an inert film on the corroding surface. To maximize the corrosion-resistant ability of Cr, a thorough study dealing with the passivation behaviors of this metal, including the structure and composition of the passive film as well as related reaction mechanisms, is required. Here, continuous electrochemical adsorptions of OH-groups of water molecules onto Cr terraces in acid solutions are investigated using DFT methods. Different models with various surface conditions are applied. Passivation is found to begin in the active region, and a fully coated surface mainly with oxide is likely to be the starting point of the passive region. The calculated limiting potentials are in reasonable agreement with passivation potentials observed via experiment.
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