Abstract
Based on the first principles, the stability and adsorption properties of (0001) surface of Co and Co3X alloys were studied. The effect of the introduction of Cr, Ni and Mn atoms on the surface energy and work function of the Co (0001) surface is predicted. In addition, the adsorption energies of O atom, H atom, Cl atom, OH group and H2O molecule on the surface of cobalt alloy were predicted. The introduction of Cr and Mn atoms enhanced the adsorption capacity of O atom on its (0001) surface, while the addition of Ni was beneficial to the improvement of surface oxidation resistance. On the (0001) surface of Co and Co3X, the adsorption capacity of O atom is higher than that of other adsorption species.
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