Water adsorption on MoS 2 under realistic atmosphere conditions and impacts on tribology.

Autor: Bobbitt NS; Material, Physical, and Chemical Sciences Center, Sandia National Laboratories Albuquerque New Mexico 87123 USA mechand@sandia.gov., Curry JF; Material, Physical, and Chemical Sciences Center, Sandia National Laboratories Albuquerque New Mexico 87123 USA mechand@sandia.gov., Babuska TF; Material, Physical, and Chemical Sciences Center, Sandia National Laboratories Albuquerque New Mexico 87123 USA mechand@sandia.gov., Chandross M; Material, Physical, and Chemical Sciences Center, Sandia National Laboratories Albuquerque New Mexico 87123 USA mechand@sandia.gov.
Jazyk: angličtina
Zdroj: RSC advances [RSC Adv] 2024 Feb 05; Vol. 14 (7), pp. 4717-4729. Date of Electronic Publication: 2024 Feb 05 (Print Publication: 2024).
DOI: 10.1039/d3ra07984h
Abstrakt: Molybdenum disulfide (MoS 2 ) is a 2D material widely used as a dry lubricant. However, exposure to water and oxygen is known to reduce its effectiveness, and therefore an understanding of the uptake of water is important information for mitigating these effects. Here we use grand canonical Monte Carlo simulations to rigorously study water adsorption on MoS 2 surfaces and edges with different concentrations of defects under realistic atmospheric conditions ( i.e. various temperatures and humidity levels). We find that the amount of water adsorbed depends strongly on the number of defects. Simulations indicate that defect sites are generally saturated with water even at low ppm levels of humidity. Water binds strongly to S vacancies on interlamellar surfaces, but generally only one water molecule can fit on each of these sites. Defects on surfaces or edges of lamellae also strongly attract water molecules that then nucleate small clusters of water bonded via hydrogen bonding. We demonstrate that water preferentially binds to surface defects, but once those are saturated at a critical humidity level of about 500-1000 ppm water, water binds to edge sites where it negatively impacts the tribological performance of MoS 2 .
Competing Interests: There are no conflicts to declare.
(This journal is © The Royal Society of Chemistry.)
Databáze: MEDLINE
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