Effects of Water Intercalation and Tribochemistry on MoS₂ Lubricity: An Ab Initio Molecular Dynamics Investigation

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.