• 文献标题:   Antioxidant behaviors of graphene in marine environment: A first-principles simulation
  • 文献类型:   Article
  • 作  者:   YAO WJ, ZHOU SG, WANG ZX, LU ZB, HOU CJ
  • 作者关键词:   graphene, diffusion energy barrie, marine environment, firstprinciple
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:   Jiangxi Univ Sci Technol
  • 被引频次:   5
  • DOI:   10.1016/j.apsusc.2019.143962
  • 出版年:   2020

▎ 摘  要

Graphene is becoming more and more significantly applied as anti-corrosion coating in marine environment. However, graphene could suffer from destruction to cause failure by the diffusion dynamics of O atom. Therefore, it should be of significance to understand the diffusion processes of O atom on graphene in marine environment. Through the first-principles calculations, it was found that the Cl atoms contained in the surrounding environment could adsorb on graphene, and the differential charge densities indicated that the C-Cl bond was coordinated by ionic bonds and covalent bonds. The band structure and density of states revealed that the adsorbed Cl atoms could destroy the integrity of the sp(2) structure of graphene, which caused to greatly increase the diffusion rate of O atom. The adsorption energies of O and Cl on graphene were analyzed, showing that Cl atoms promote the adsorption of O atom. Fortunately, fluorinated graphene could increase the diffusion energy barrier of O atom, which would be effective for the protection of oxidative corrosion of graphene in marine environment. These results provide a theoretical basis for the application of fluorinated graphene as a potential anticorrosion material in the ocean or coast.