First-principles calculations to explore the oxygen effects on WS2 film in marine environments

WS(2)( )film could become a promising anticorrosion material due to superior mechanical properties and chemical inertness, and thereby it is of significance to investigate oxygen effects so as to explore its corrosion mechanism in marine environments. In this paper, the thermodynamic and kinetic behaviors of oxygen on pristine WS2 and F-modified WS2 were systematically studied by first-principles calculation both in atmospheric and marine environments. The results show that the adsorption energy of oxygen both on pristine WS2 and F-modified WS2 in marine environment were much lower compared to that in atmospheric environment. Especially, the adsorption energy of oxygen on F-modified WS2 in marine environment could possess the lowest value, which was less 0.96 eV than that on pristine WS2 in atmospheric environment. Surprisingly, the diffusion energy barriers of oxygen on F-modified WS2 both in atmospheric and marine environments were much higher than that on WS2 in atmospheric environment. As a result, F-modified WS2 coupled with much higher diffusion energy barrier as well as lowest adsorption energy so that it could exhibit better oxidation resistance to provide superior marine anticorrosion. Indicating that it has a great potential for applications in marine environment.

Automated summary

This study systematically investigated the thermodynamic and kinetic behaviors of oxygen on pristine WS2 and F-modified WS2 in atmospheric and marine environments. The results showed that F-modified WS2 exhibited lower oxygen adsorption energy and higher diffusion energy barrier in marine environment, indicating its superior oxidation resistance and great potential for marine anticorrosion applications.