Density functional theory is used to study the influence of Nb, Sn, Cu, Fe and Cr on the adsorption energy of oxygen on crystal face of Zr (0001).It was found that Nb, Sn and Cu promote adsorption of oxygen on the surface, and the influence of Fe and Cr on oxygen adsorption is different due to the location of the oxygen adsorption.Secondly, we studied destruction of microtexture on the oxidized surface by the alloying elements.It was found that the damage of Nb to the crystal face of Zr (0001) is the least and it can be recovered quickly, while Sn makes two chemical bonds longer, so the damage to the crystal face is great.Finally, the segregation of Sn, Fe and Cr to surface is exothermic, while the segregation of Nb and Cu to surface is endothermic.We conclude that Nb promotes the adsorption of oxygen on Zr (0001) crystal face, and the surface recovers quickly after oxidation, which preventing the entry of oxygen atoms and inhibiting the occurrence of nodular corrosion.Sn segregateds on Zr (0001) crystal face easily, which promotes the adsorption of oxygen on Zr (0001) crystal face, and causes the microstructure distortion of Zr (0001) crystal face.After oxidation, the crystal surface of Zr (0001) is damaged greatly, which promotes the rapid entry of oxygen and the occurrence of nodular corrosion.