Effects of Water Intercalation and Tribochemistry on MoS2 Lubricity: An Ab Initio Molecular Dynamics Investigation
| Autor: | Maria Clelia Righi, Giacomo Levita |
|---|---|
| Přispěvatelé: | Levita, Giacomo, Righi, Maria C. |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Work (thermodynamics)
and Optic materials science Intercalation (chemistry) Nanotechnology 02 engineering and technology Edge (geometry) 010402 general chemistry 01 natural sciences Molecular dynamics Adsorption Lubricity Physisorption physisorption Molecule mechanical propertie Physical and Theoretical Chemistry solid-state structure Chemistry 021001 nanoscience & nanotechnology Atomic and Molecular Physics and Optics 0104 chemical sciences Atomic and Molecular Physic Chemical physics surface analysi 0210 nano-technology mechanical properties solid-state structures surface analysis |
| Popis: | To date, no clear conclusion has been reached on the atomistic mechanisms that govern the observed decrease of lubricating capabilities of MoS2 in humid environments. Based on ab initio molecular dynamic calculations, we show that intercalated water molecules hinder the sliding motion of both regular and defective layers considerably, with the velocities decaying exponentially with time. However, in the presence of an applied load and exposed edge terminations, water is rapidly removed from the interface and is adsorbed on the edges either in undissociated form or as OH/H fragments. These outcomes suggest that the interlayer slipperiness can be reduced by the presence of water even in the absence of any chemical oxidation. Our work could help to set up more dedicated experiments to further tackle a technologically relevant issue for the applications of MoS2-based lubricants. |
| Databáze: | OpenAIRE |
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