Atomic modification of Mo(1 0 0) surface for corrosion resistance

Abstract

Metallic molybdenum is an important industrial material, however, its applications are hindered by oxidation corrosion. Here, an atom deposition strategy is proposed to mitigate surface oxidation based on the understanding of initial surface corrosion mechanism. The N atom deposited Mo(100) surface is firstly investigated by using density functional theory (DFT) calculations. N atoms prefer to occupy the hollow sites of the Mo(100) surface and can reach high N coverage, which significantly modulates the surface electronic structure, resulting in the weakening of adsorption strength and changes of adsorption site for H2O molecules and O atoms on the modified surface, thus enhancing the corrosion resistance of the Mo(100) surface. Furthermore, the atom deposition strategy is extended to B and C atoms, these surfaces present similar or even better performance for reducing the interactions between adsorbates and the surfaces. The B and C atoms in the subsurface of Mo(100) could induce surface reconstruction. The thermodynamic and dynamic stabilities of B/C/N atom modified Mo(100) surface are shown to be stable even under high temperature (<1000 K), confirming previous experimental explanation. This study provides a new strategy to improve the corrosion resistance of Mo metal.