Recent Progress in Computational Materials Science Boosting Development of Rechargeable Batteries

IF 24.4 1区材料科学 Q1 CHEMISTRY, PHYSICAL

Advanced Energy Materials Pub Date : 2024-09-26 DOI:10.1002/aenm.202403443

Miao Tian, Zhitao Wang, Hui Ying Yang, Song Chen

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Abstract

Rechargeable batteries have been regarded as a truly transformative technology, providing energy storage for portable electronics, power tools, and even electric vehicles. Unfortunately, the practical applications of new battery systems are postponed by some inevitable technical bottlenecks. Sometimes the technical know-how gained from the current state-of-the-art lithium-based batteries is untransferable. Therefore, with the continuous development of chemistry, materials and physics, computational materials science has gradually become crucial in supporting the field of rechargeable batteries technically. In this review, brief overviews of computational methods are first presented for the research of battery materials. The study then summarizes the recent advances of computational techniques in assisting experimental analyses, elucidating reaction mechanisms, and exploring new materials. Finally, the challenges and perspectives for future computational research are prospected. This review is anticipated to stimulate design inspiration of novel materials and structures with the assistance of theoretical simulations toward advanced energy storage systems.

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计算材料科学的最新进展推动了可充电电池的发展

可充电电池一直被认为是一项真正的变革性技术，可为便携式电子产品、电动工具甚至电动汽车提供能量储存。遗憾的是，一些不可避免的技术瓶颈推迟了新型电池系统的实际应用。有时，从当前最先进的锂电池中获得的技术诀窍是无法转移的。因此，随着化学、材料和物理学的不断发展，计算材料科学逐渐成为可充电电池领域的关键技术支撑。在本综述中，首先简要介绍了用于电池材料研究的计算方法。然后，研究总结了计算技术在辅助实验分析、阐明反应机理和探索新材料方面的最新进展。最后，展望了未来计算研究的挑战和前景。这篇综述有望激发人们在理论模拟的帮助下设计新型材料和结构的灵感，从而实现先进的储能系统。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Advanced Energy Materials CHEMISTRY, PHYSICAL-ENERGY & FUELS

CiteScore

41.90

自引率

4.00%

发文量

889

审稿时长

1.4 months

期刊介绍： Established in 2011, Advanced Energy Materials is an international, interdisciplinary, English-language journal that focuses on materials used in energy harvesting, conversion, and storage. It is regarded as a top-quality journal alongside Advanced Materials, Advanced Functional Materials, and Small. With a 2022 Impact Factor of 27.8, Advanced Energy Materials is considered a prime source for the best energy-related research. The journal covers a wide range of topics in energy-related research, including organic and inorganic photovoltaics, batteries and supercapacitors, fuel cells, hydrogen generation and storage, thermoelectrics, water splitting and photocatalysis, solar fuels and thermosolar power, magnetocalorics, and piezoelectronics. The readership of Advanced Energy Materials includes materials scientists, chemists, physicists, and engineers in both academia and industry. The journal is indexed in various databases and collections, such as Advanced Technologies & Aerospace Database, FIZ Karlsruhe, INSPEC (IET), Science Citation Index Expanded, Technology Collection, and Web of Science, among others.