一种智能型催化剂在抑制贵金属晶粒的聚集和长大方面展现出比传统型催化剂更加优越的工作特性。由于贵金属粒子在钙钛矿氧化物中的自我再生功能，该催化剂不仅能够兼顾高活性和长寿命的特点，还能大幅降低贵金属的使用量，因此得到世界范围内的广泛关注。深入研究含有贵金属粒子的钙钛矿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，并寻找可代替贵金属的其他金属元素，从而缓解贵金属资源过度使用的压力。本项目预采用基于密度泛函理论的第一原理方法和热力学理论计算研究LaFeO3中的各类点缺陷对贵金属Pd原子物理和化学性质的影响；计算含有空位的LaFe1-xPdxO3体系的组分—温度相图，并讨论实际工作条件下Pd离子在体系内的分布规律，从而预测有利于Pd原子迅速析出的扩散环境。总结微观物理规律，预测并评估其它非贵金属原子在钙钛矿材料中的稳定性、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 particles than the conventional one. Due to the self-regeneration of the precious metallic nanoparticles inside the perovskite oxides, such a catalyst can not only possess the properties of the high activity and the excellent durability, but also dramatically reduce the consumption of the precious metals. Therefore, it has obtained widespread attention around the world. Deep investigation on the mechanism of the self-regeneration of the perovskite catalysts could help us design and develop new ageless catalysts. Additionally, seeking some other metallic elements instead of the precious metals can release the pressure of the excess usage of the precious metal resources. In this project, we will investigate the effect of various types of defects in LaFeO3 on the mechanical and chemical properties of Pd, 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 LaFe1-xPdxO3 bulk system, and discuss the distribution of Pd under the practical working conditions, to predict the diffusional environment which promotes the rapid precipitation of Pd. On the basis of the results, we will summarize the micro-physical laws, and predict and test the stability, electron structure, and the thermodynamic properties of the non-precious metals in the perovskite catalysts.