Anticorrosion mechanism of Cr-doped nickel-base alloy in Br/O environment: a DFT study

摘要

abstract_textpDensity 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./p/abstract_text