Theoretical approaches to study degradation in Li-ion battery cathodes: Crucial role of exchange and correlation

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Materials Research Pub Date : 2024-08-29 DOI:10.1557/s43578-024-01408-3

Hrishit Banerjee, Andrew J. Morris

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Abstract

Li-ion batteries have become essential in energy storage, with demand rising steadily. Cathodes, crucial for determining capacity and voltage, face challenges like degradation in the form of thermal runaway and battery failure. Understanding these degradation phenomena is vital for developing mitigation strategies. Experimental techniques such as XAS, XPS, PES, UV–Vis, RIXS, NMR, and OEMS are commonly used, but theoretical modelling, particularly atomistic modelling with density-functional theory (DFT), provides key insights into the microscopic electronic behaviours causing degradation. While DFT offers a precise formulation, its approximations in the exchange-correlation functional and its ground-state, 0K limitations necessitate additional methods like ab initio molecular dynamics. Recently, many-body electronic structure methods have been used alongside DFT to better explain electron–electron interactions and temperature effects. This review emphasizes material-specific methods and the importance of electron–electron interactions, highlighting the role of many-body methods in addressing key issues in cathode degradation and future development in electron–phonon coupling methods.

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研究锂离子电池阴极降解的理论方法：交换和关联的关键作用

摘要锂离子电池已成为能源储存的关键，需求量稳步上升。阴极是决定容量和电压的关键，但也面临着热失控和电池失效等降解挑战。了解这些降解现象对于制定缓解策略至关重要。XAS、XPS、PES、UV-Vis、RIXS、NMR 和 OEMS 等实验技术是常用的实验技术，但理论建模，尤其是使用密度泛函理论（DFT）进行原子建模，为了解导致降解的微观电子行为提供了重要依据。虽然密度函数理论提供了精确的计算方法，但其交换相关函数的近似值及其在 0K 基态的局限性使得有必要采用更多的方法，如原子分子动力学（ab initio molecular dynamics）。最近，在使用 DFT 的同时还使用了多体电子结构方法，以更好地解释电子-电子相互作用和温度效应。本综述强调了针对特定材料的方法以及电子-电子相互作用的重要性，突出了多体方法在解决阴极降解关键问题中的作用以及电子-声子耦合方法的未来发展。

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来源期刊

Journal of Materials Research 工程技术-材料科学：综合

CiteScore

4.50

自引率

3.70%

发文量

362

审稿时长

2.8 months

期刊介绍： Journal of Materials Research (JMR) publishes the latest advances about the creation of new materials and materials with novel functionalities, fundamental understanding of processes that control the response of materials, and development of materials with significant performance improvements relative to state of the art materials. JMR welcomes papers that highlight novel processing techniques, the application and development of new analytical tools, and interpretation of fundamental materials science to achieve enhanced materials properties and uses. Materials research papers in the following topical areas are welcome. • Novel materials discovery • Electronic, photonic and magnetic materials • Energy Conversion and storage materials • New thermal and structural materials • Soft materials • Biomaterials and related topics • Nanoscale science and technology • Advances in materials characterization methods and techniques • Computational materials science, modeling and theory