ABSTRACT Density functional theory was used to investigate the anticorrosion mechanism of Cr-doped nickel-base alloy in Br/O environment. The adsorption properties including adsorption energy, bond length and electron structure of Br/O on Ni and Cr-doped Ni surfaces have been investigated. We find that the O atom has bigger adsorption activity than the Br atom. The oxide film can be preferentially formed on the Cr-doped nickel-base alloy surface under the coexistence of Br and O atoms. By exploring the interactions between Br and NiO (111) or Cr2O3 (100) surfaces, we demonstrate that oxide films could prevent Br from erosion. Results indicate that Cr2O3 has stronger corrosion resistance than NiO. The corrosion resistance mechanism of Cr-doped nickel-base alloy is summarised into two processes, i.e. competitive adsorption and adsorption inhibition.

中文翻译：

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Cr掺杂镍基合金在Br/O环境下的防腐机理：DFT研究

摘要 采用密度泛函理论研究了掺铬镍基合金在 Br/O 环境下的防腐机理。研究了 Br/O 在 Ni 和 Cr 掺杂的 Ni 表面上的吸附能、键长和电子结构等吸附特性。我们发现O原子比Br原子具有更大的吸附活性。在Br和O原子共存下，Cr掺杂的镍基合金表面可以优先形成氧化膜。通过探索 Br 和 NiO (111) 或 Cr2O3 (100) 表面之间的相互作用，我们证明氧化膜可以防止 Br 腐蚀。结果表明，Cr2O3 比 NiO 具有更强的耐腐蚀性。Cr掺杂镍基合金的耐蚀机理概括为竞争吸附和吸附抑制两个过程。