论文标题
通过缺陷和掺杂的电池材料设计
Design of battery materials via defects and doping
论文作者
论文摘要
本章说明了缺陷物理作为理解和设计电池材料的概念和理论框架。它始于对复杂过渡金属氧化物中缺陷的第一原理研究的方法。然后，本章考虑了在合成过程中，测量过程中和电池使用过程中在阴极材料中激活的缺陷。通过这些情况，它讨论了材料中可能的缺陷景观及其含义，通过缺陷控制的合成，电子和离子传导的机制以及电化学提取和（重新）插入的材料设计指南以及掺杂的效果。尽管从电池阴极材料的研究中得出了具体的示例，但计算方法和讨论是一般的，并且适用于任何离子，电子或混合离子电子传导材料。
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal oxides. The chapter then considers defects that are activated in a cathode material during synthesis, during measurements, and during battery use. Through these cases, it discusses possible defect landscapes in the material and their implications, guidelines for materials design via defect-controlled synthesis, mechanisms for electronic and ionic conduction and for electrochemical extraction and (re-)insertion, and effects of doping. Although specific examples are taken from studies of battery cathode materials, the computational approach and discussions are general and applicable to any ionic, electronic, or mixed ionic-electronic conducting materials.
