9/12/2023 0 Comments Lithium ion battery cathode![]() Song, J.H., Yoon, G., Kim, B., et al.: Anionic redox activity regulated by transition metal in lithium-rich layered oxides. Wei, J., Chu, X., Sun, X.Y., et al.: Machine learning in materials science. Urban, A., Seo, D.H., Ceder, G.: Computational understanding of Li-ion batteries. Jain, A., Shin, Y., Persson, K.A.: Computational predictions of energy materials using density functional theory. Nolan, A.M., Zhu, Y.Z., He, X.F., et al.: Computation-accelerated design of materials and interfaces for all-solid-state lithium-ion batteries. ![]() Greeley, J., Jaramillo, T.F., Bonde, J., et al.: Computational high-throughput screening of electrocatalytic materials for hydrogen evolution. Wang, S.D., Wang, Z., Setyawan, W., et al.: Assessing the thermoelectric properties of sintered compounds via high-throughput ab-initio calculations. Meng, Y.S., Arroyo-de Dompablo, M.E.: Recent advances in first principles computational research of cathode materials for lithium-ion batteries. Ĭhen, A., Zhang, X., Zhou, Z.: Machine learning: accelerating materials development for energy storage and conversion. Ĭeder, G., Hautier, G., Jain, A., et al.: Recharging lithium battery research with first-principles methods. Ĭeder, G.: Opportunities and challenges for first-principles materials design and applications to Li battery materials. įan, Y.C., Chen, X., Legut, D., et al.: Modeling and theoretical design of next-generation lithium metal batteries. Ĭeder, G., Doyle, M., Arora, P., et al.: Computational modeling and simulation for rechargeable batteries. Yan, J.H., Liu, X.B., Li, B.Y.: Recent progress in Li-rich layered oxides as cathode materials for Li-ion batteries. Whittingham, M.S.: Introduction: batteries. Winter, M., Barnett, B., Xu, K.: Before Li ion batteries. Finally, we present a personal perspective on the current challenges and future directions of first-principles calculations in LIBs. Then, representative examples of rational cathode design based on theoretical predictions are presented. This overview focuses on three LIB cathode scenarios, which are divided by their cationic/anionic redox mechanisms. In this review, we present an overview of first-principles calculation methods and highlight their valuable role in contemporary research on LIB cathode materials. First-principles calculations have become a powerful technique in developing new electrode materials for high-energy–density LIBs in terms of predicting and interpreting the characteristics and behaviors of electrode materials, understanding the charge/discharge mechanisms at the atomic scale, delivering rational design strategies for electrode materials, etc. Major advances in LIBs depend on the development of new high-performance electrode materials, which requires a fundamental understanding of their properties. Lithium-ion batteries (LIBs) are considered to be indispensable in modern society.
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