Fluorine enables h-BN sheet to resist oxidizing failures in sulfur atmosphere

Corrosion is one of the most common ways in which metal components are damaged, especially under extreme conditions in the presence of sulfide ions. Due to the excellent properties of hexagonal boron nitride (h-BN) sheets, they can provide effective protection for facilities exposed to sulfur-containing atmospheres. In this paper, the thermodynamic and kinetic behavior of oxygen adsorbed on h-BN and defective D-h-BN sheets in a sulfurcontaining atmosphere were performed by first-principles calculations. The adsorption energies, densities of state, band structures, differential charge densities and diffusion energy barriers were systematically investigated. The presence of sulfur reduces the diffusion energy barrier of oxygen, which accelerates the oxidative failure of h-BN sheets. Surprisingly, the F-modified h-BN sheet possesses a higher oxygen diffusion energy barrier, which explains its superior oxidation resistance. Therefore, h-BN sheets are a promising candidate as a protective material in sulfur-containing atmospheres.