第一性原理在钙钛矿型SOFC阴极材料中的应用研究

Study on the Application of the First Principle Thinking in Perovskite-TypeSOFC Cathode Materials

固体氧化物燃料电池(Solid Oxide Fuel Cell,SOFC)作为一种将化学能直接转换为电能的新能源转换装置,具有低污染、高效率、燃料选择范围广等优点。阴极材料是其重要组成部分,长期以来对阴极材料的研究以实验研究为主要手段。随着材料物理化学理论的日益成熟和现代计算技术的快速发展,第一性原理结合密度泛函理论计算逐渐成为材料研究的有效手段。文章对近年来基于第一性原理研究钙钛矿型阴极材料的成果进行综述,主要围绕阴极材料的导电性能、表面氧还原反应活性、热力学性能展开论述,为今后第一性原理在钙钛矿型SOFC阴极材料中的应用提供参考。

Solid oxide fuel cells,as a new energy conversion device that directly converts chemical energy into electrical energy,have the advantages of low pollution,high efficiency,and wide fuel selection range.Cathode material is an important part of it,and experimental research has been the main means of cathode material research for a long time.With the increasing maturity of material physics and chemistry theory,as well as the rapid development of modern computing technology,the first principle thinking combined with density functional theory calculations have gradually become an effective means of material research.This article provides a review of the achievements in the first principle thinking research on perovskite type cathode materials in recent years,mainly focusing on the conductivity,surface oxygen reduction reaction activity,and thermodynamic properties of cathode materials,providing reference for the future application of the first principle thinking in perovskite type SOFC cathode materials.