1. Computational study of fluorinated defective h-BN sheet controlling corrosion in the marine environment.
- Author
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Ma, Liqiu, Peng, Jinyong, Song, Ziwen, Lu, Zhibin, and Zhou, Shengguo
- Subjects
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SEAWATER corrosion , *CORROSION resistant materials , *BORON nitride , *CHLORIDE ions , *ACTIVATION energy , *ELECTRONIC structure - Abstract
Chloride ions are responsible for triggering severe corrosion in the marine environment. Hence, there is a need to deploy corrosion resistant materials such as hexagonal boron nitride (h-BN) sheet to protect mechanical components operating under such harsh conditions. In this work, a first-principles approach was employed to investigate the effect of fluorine modification on the thermodynamic and kinetic behaviors of oxygen on different kinds of vacancy-defective hexagonal boron nitride (h -BN) in a Cl-containing marine environment. Geometrical and electronic structures were systematically analyzed along with adsorption and diffusion behaviors. The existence of a low energy barrier implies that there is a relatively attenuated ability to inhibit O diffusion for double vacancy V BN - h -BN sheet compared to single vacancy V B - h -BN and V N - h -BN sheets. Interestingly, the fluorine functionalization for three defective h -BN sheet is found to cause an increased energy barrier of O diffusion. The F @ Cl @ V N - h -BN sheet possesses the highest diffusion energy barrier, indicating a superior anti-oxidation property in the marine environment. This study provides some fundamental guidelines for realizing high-performance h -BN sheets for protecting equipment and components used in marine applications. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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