First-principles study on influence of alloying elements on electrochemical stability of cobalt-base alloys

The paper studies the impact of the metal elements Nb, Ta, Zr, Mo, W, Al, Si, and Y on electrochemical stability of non‐passivated cobalt‐base alloys by evaluating the chemical potential and the electrode potential shift relative to pure cobalt metal using first‐principles calculations. Nb, Ta, and Si are found to make the surface Co atoms more stable on the {0001} surfaces of the corresponding alloys compared to pure Co {0001} surfaces, whereas Al, W, Mo, Y, and Zr make Co atoms less stable. Among all the considered alloying elements, niobium is the most beneficial to the stability enhancement of alloys. Furthermore, the effects of water adsorption on the electrochemical stability are considered. It is found that the surface adsorption properties may be considerably modified by introducing the Nb atoms. Our results indicate that water adsorption destabilizes both the alloy and pure metal surface. However, the CoNb alloy surface is still more stable than the pure Co surface in the presence of absorbed water. Our calculation reveals that the electrochemical stability of the CoNb alloy is sensitive to water molecular adsorption in comparison with that of the pure Co metal.