电化学析出法调控过渡金属纳米颗粒原位生长及其氧析出反应催化研究

In situ growth of transition-metal nanoparticles on the surface of perovskite oxides can greatly enhance their activity towards room-temperature electrocatalysis. However, the materials preparation and application are restricted by the insufficient mechanism study, uncontrollable particle growth, and unclear structure activity relationship. This project plans combine the theoretical modelling with experimental study, start with the Fe, Co, Ni doped (La,Sr)MnO3 perovskite oxide, investigate the mechanism of in situ growth, exsolution energy and stability using first principle simulation and thermodynamic calculation, adjusting the elemental composition and ratio, and design the precursors with stable structure and low exsolution energy. With the help of multiscale in situ and ex situ characterizations, the project aims to in situ grow the transition-metal nanoparticles with controllable size, morphology and distribution through electrochemical exsolution, and study their structure activity relationship to achieve efficient oxygen evolution reaction electrocatalysis. The development of this project will offer new insights for the design and regulation towards in situ growth of metal nanoparticles on the surface of perovskite oxide, and provide important theoretical and experimental references for future applications of this type of materials in the area including but not limited to room-temperature electrocatalysis.

钙钛矿氧化物表面原位生长过渡金属纳米颗粒可以极大提高室温电催化活性，然而其材料制备和应用受到机理研究不够深入、生长过程不可控、构效关系不明确等关键因素的制约。本项目拟采用理论模拟与实验研究相结合的手段，从掺杂有Fe、Co、Ni等过渡金属的(La,Sr)MnO3型钙钛矿氧化物出发，通过第一性原理模拟和热力学计算探究纳米颗粒原位生长的机理、析出能和稳定性，从而调节元素组分和比例，设计出结构稳定、析出能低的前驱体。并在多尺度原位和非原位表征技术的帮助下，通过电化学析出法原位生长出大小、形貌、分布可控的过渡金属纳米颗粒，在此基础上通过对构效关系的研究，实现高效的氧析出反应催化。本项目的开展将为钙钛矿氧化物表面原位生长金属纳米颗粒的设计和调控带来新的思路和方案，也为此类材料在室温电催化等领域的应用提供重要的理论支撑和实验基础。

钙钛矿氧化物表面原位生长过渡金属纳米颗粒可以极大提高室温电催化活性，然而其材料 制备和应用受到机理研究不够深入、生长过程不可控、构效关系不明确等关键因素的制约。本项目拟采用理论模拟与实验研究相结合的手段，从掺杂有Fe、Co、Ni等过渡金属的(La,Sr)MnO 3型钙钛矿氧化物出发，通过第一性原理模拟和热力学计算探究纳米颗粒原位生长的机理、析 出能和稳定性，从而调节元素组分和比例，设计出结构稳定、析出能低的前驱体。并在多尺度 原位和非原位表征技术的帮助下，通过电化学析出法原位生长出大小、形貌、分布可控的过渡金属纳米颗粒，在此基础上通过对构效关系的研究，实现高效的氧析出反应催化。本项目的开展将为钙钛矿氧化物表面原位生长金属纳米颗粒的设计和调控带来新的思路和方案，也为此类材料在室温电催化等领域的应用提供重要的理论支撑和实验基础。最终项目进展顺利，取得了预期的成果，可以进行结题。