Selenium Chemisorption Makes Iron Surfaces Slippery


In the effort to reduce the energy consumption due to friction, finding new effective lubricants is of primary importance. Here we suggest selenium as a possible element for a highly effective lubricant on iron/iron interfaces by means of density functional theory. The adsorption properties of Se on the most stable iron surface are studied and the metal–adsorbate interaction is characterized. The adsorption reveals that selenium behaves similarly to sulfur and phosphorus, two key elements for high-pressure, anti-wear lubricant additives. The tribological properties of the Fe–Se/Se–Fe interface and the electronic modifications induced by the additive are then investigated and compared with Fe–P/P–Fe and Fe–S/S–Fe interfaces. The charge rearrangement at the interface and the density of states reveal the formation of strong covalent interactions inside the adsorbed layer of selenium atoms that weaken the metal–metal interaction. The calculated work of adhesion and ideal interfacial shear strength show that, with respect to P and S, Se possesses superior lubricating properties.

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    The values slightly larger but consistent with previous findings in literature [16]. This is probably due to the different number of iron layers here considered in the iron slabs, 5 against 3, and to the higher number of high symmetry points used here for interpolating the PES’s: we consider also the three-fold and the intermediate points, that allow us to provide a more accurate evaluation of the PES and of the MEP.


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Fatti, G., Righi, M.C. Selenium Chemisorption Makes Iron Surfaces Slippery. Tribol Lett 67, 125 (2019).

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  • Boundary lubrication
  • Adsorption
  • Adhesion
  • Selenium
  • First principles calculations