Computational study of fluorinated defective h-BN sheet controlling corrosion in the marine environment

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 VBN-h-BN sheet compared to single vacancy VB-h-BN and VN-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@VN-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 hBN sheets for protecting equipment and components used in marine applications.