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Title: Monolayers of MoS{sub 2} as an oxidation protective nanocoating material

First-principle calculations are employed to investigate the interaction of oxygen with ideal and defective MoS{sub 2} 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 MoS{sub 2} monolayer is prevented by a very high diffusion barrier indicating that MoS{sub 2} can serve as a protective layer for oxidation. The analysis is extended to WS{sub 2} and similar coating characteristics are obtained. Our calculations indicate that ideal and continuous MoS{sub 2} and WS{sub 2} monolayers can improve the oxidation and corrosion-resistance of the covered surface and can be considered as an efficient nanocoating material.
Authors:
 [1] ; ;  [2] ;  [1] ;  [3]
  1. UNAM-National Nanotechnology Research Center, Bilkent University, Ankara 06800 (Turkey)
  2. Department of Physics, University of Antwerp, 2610 Antwerp (Belgium)
  3. (Turkey)
Publication Date:
OSTI Identifier:
22314329
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 8; Other Information: (c) 2014 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; CORROSION RESISTANCE; MOLECULES; MOLYBDENUM SULFIDES; OXIDATION; OXYGEN; SULFUR; SURFACES; TUNGSTEN SULFIDES