Ceria-zirconia mixed oxides (CZMO) are widely used in many important catalysis fields. However, pure CZMO is known to have poor thermal stability. In this paper, a strategy was proposed to design Ce_0.475Zr_0.475M_0.05O₂ (M = La, Y, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Er, Lu, and, Yb) oxide surface with high thermal stability by using first-principles molecular dynamics (FPMD) simulation and experiment method. Through the structure stability analysis at different temperatures, the surface energy γ as a function of R_ion/D_ave is identified as a quantitative structure descriptor for analyzing the doping effect of rare earth (RE) elements on the thermal stability of Ce_0.475Zr_0.475M_0.05O₂. By doping the suitable RE, γ can be adjusted to the optimal range to enhance the thermal stability of Ce_0.475Zr_0.475M_0.05O₂. With this strategy, it can be predicted that the sequence of thermal stability improvement is Y > La > Gd > Nd > Pr > Pm > Sm > Eu > Tb > Er > Yb > Lu, which was further verified by our experiment results. After thermal treatment at 1100 °C for 10 h, the specific surface area (SSA) of aged Y-CZ and La-CZ samples can reach 21.34 and 19.51 m²/g, which is 63.02% and 49.04% higher than the CZMO sample without doping because the surface doping of Y and La is in favor of inhibiting the surface atoms thermal displacement. In a word, the strategy proposed in this work can be expected to provide a viable way for designing the highly efficient CZMO materials in extensive applications and promoting the usages of the high-abundance rare-earth elements Y and La.

氧化铈-氧化锆混合氧化物（CZMO）广泛应用于许多重要的催化领域。然而，已知纯的 CZMO 具有较差的热稳定性。在本文中，提出了一种设计 Ce _0.475 Zr _0.475 M _0.05 O ₂ (M = La, Y, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Er, Lu, and, Yb) 氧化物表面的策略通过使用第一性原理分子动力学（FPMD）模拟和实验方法获得高热稳定性。通过不同温度下的结构稳定性分析，表面能γ作为R _ion / D _ave的函数被确定为用于分析稀土（RE）元素掺杂对Ce _0.475 Zr _0.475 M _0.05 O ₂热稳定性影响的定量结构描述符。通过掺杂合适的RE，可以将γ调节到最佳范围，以增强Ce _0.475 Zr _0.475 M _0.05 O _{2的热稳定性}. 采用这种策略，可以预测热稳定性提高的顺序是 Y > La > Gd > Nd > Pr > Pm > Sm > Eu > Tb > Er > Yb > Lu，我们的实验结果进一步验证了这一点。经1100℃热处理10 h后，时效Y-CZ和La-CZ样品的比表面积（SSA）分别达到21.34和19.51 m ² /g，比CZMO样品分别提高了63.02%和49.04%不掺杂，因为 Y 和 La 的表面掺杂有利于抑制表面原子的热位移。总之，这项工作提出的策略有望为设计广泛应用的高效CZMO材料和促进高丰度稀土元素Y和La的应用提供一条可行的途径。