掺杂剂
材料科学
非阻塞I/O
兴奋剂
阴极
相(物质)
化学物理
物理化学
化学
光电子学
有机化学
催化作用
生物化学
作者
Jianli Cheng,Kristin A. Persson
出处
期刊:Meeting abstracts
日期:2023-08-28
卷期号:MA2023-01 (2): 693-693
标识
DOI:10.1149/ma2023-012693mtgabs
摘要
Cobalt-Free Layered LiNiO 2 Has Resurfaced to Attract Intensive Research Due to the Scarcity and High Cost of Cobalt. Despite Its High Theoretical Capacity, LiNiO 2 Suffers from Poor Cycling Stability, Which Is Mainly Due to Oxygen Loss and Phase Transformation Induced Structural Instability, Especially When Operated at High Voltages. Herein, We Present a Doping Strategy to Mitigate Phase Transformation in Li 1−X NiO 2 during Cycling from First-Principles Calculations. Temperature-Composition Phase Diagrams of Pristine and Doped Li 1−X NiO 2 Are Obtained Using a Cluster-Based Monte Carlo Simulation Approach. We Investigate the Effects of Dopant Oxidation States, Sizes and Concentrations on the Dopant Distribution in As-Synthesized LiNi 1−Y M y O 2 As Well As the Phase Transitions during Delithiation. By Comparing Phase Transformations across Different Cathode Chemistries As Well As Li-Dopant and Dopant-Dopant Interactions, We Propose to Introduce High-Valence Dopants with Ionic Radii Similar to That of Ni 3+ into LiNiO 2 to Stabilize the Cathode Bulk Structure. the Derived Materials Design Principles Not Only Provide the Guidance on Doping Engineering Ultrahigh-Ni, Zero-Co Cathodes, but Also Shed Light on Stabilizing the Bulk Structure of All High Energy-Density Cathodes.
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