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 Ce0.475Zr0.475M0.05O2(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 Rion/Dave is identified as a quantitative structure descriptor for analyzing the doping effect of rare earth(RE)elements on the thermal stability of Ce0.475Zr0.475M0.05O2.By doping the suitable RE,γ can be adjusted to the optimal range to enhance the thermal stability of Ce0.475Zr0.475M0.05O2.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℃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.

Zheng Zhao;Xiaowei Huang;Yongqi Zhang;Juanyu Yang;Meisheng Cui;Yongke Hou;Zongyu Feng

National Engineering Research Center for Rare Earth Materials,GRINM Group Corporation Limited,Beijing 100088,China;Griem Hi-tech Co.,Ltd.,Langfang 065000,China;Rare Earth Functional Materials(Xiong'an)Innovation Center Co.,Ltd.,Baoding 071700,China

稀土学报（英文版）

[1]Zheng Zhao;Xiaowei Huang;Yongqi Zhang;Juanyu Yang;Meisheng Cui;Yongke Hou;Zongyu Feng-.Tailoring thermal stability of ceria-zirconia mixed oxide by doping of rare earth elements:From theory to experiment)[J].稀土学报（英文版）,2022(08):1272-1280

CZMO,475Zr0,475M0,Rion

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