Monolayers of MoS2 as an oxidation protective nanocoating material.

First-principle calculations are employed to investigate the interaction of oxygen with ideal and defective MoS₂ monolayers. Our calculations show that while oxygen atoms are strongly bound on top of sulfur atoms, the oxygen molecule only weakly interacts with the surface. The penetration of oxygen atoms and molecules through a defect-free MoS₂ monolayer is prevented by a very high diffusion barrier indicating that MoS₂ can serve as a protective layer for oxidation. The analysis is extended to WS₂ and similar coating characteristics are obtained. Our calculations indicate that ideal and continuous MoS₂ and WS₂ monolayers can improve the oxidation and corrosionresistance of the covered surface and can be considered as an efficient nanocoating material. VC 2014 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. [ABSTRACT FROM AUTHOR]