智能型催化剂在抑制贵金属 (X) 晶粒的聚集和长大方面展现出比传统催化剂更加优越的工作特性。研究含有贵金属的钙钛矿(ABO_{3})催化剂的自我再生机制，有助于人们设计、开发新的不老型催化剂，帮助寻找贵金属的可替代元素。本项目采用基于密度泛函理论的第一原理计算和热力学理论，研究在 ABO_{3} (LaFeO_{3}, CaTiO_{3}) 体内和表面上，空位对 Pd 、 Pt 、 Rh 形貌、电子结构和扩散行为的影响；计算含有空位的 AB_{1-x}X_{x}O_{3} 体系的组分-温度相图，讨论近实际工作环境下金属离子在体系内的分布规律；计算比较可能存在的 X-ABO_{3} 界面的结构和性质，理解贵金属与 ABO_{3} 表面的相互作用。总结物理规律，预测替代原子在氧化物中的构型、电子结构和热力学性质。

A new developed intelligent catalyst exhibits a much more excellent operating characteristic on suppressing the agglomeration and growth of the precious metal (X) particles than the conventional one. Deep investigations on the mechanism of the self-regeneration of the precious-metal-containing perovskite (ABO_{3}) catalysts could help us design and develop new ageless catalysts. In this project, we will investigate the effect of various types of vacancies in the bulk and on the surface of the ABO_{3} (LaFeO_{3}, CaTiO_{3}) systems on the morphology, electronic structure and diffusion of Pd, Pt and Rh, by using the first principles method based on the density functional theory and the thermodynamic calculation. We will also calculate the composition-temperature phase diagram of the vacancy-containing AB_{1-x}X_{x}O_{3} bulk system, and discuss the distribution of metal atoms under the practical working conditions. The calculations and comparisons of the cohesions and bonding effects for all the possible types of the X-ABO_{3} interfaces can help us understand the interactions between the precious metals and ABO_{3} substrates. On the basis of the results, we will summarize the micro-physical laws, and predict the structure, electron structure, and the thermodynamic properties of the non-precious metals in the perovskite catalysts.