Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives

Emilia Olsson; Jiale Yu; Haiyan ZhangHui-Ming ChengQiong Cai

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Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives

机译：Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives

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摘要

The development and optimization of high-performance anode materialsfor alkali metal ion batteries is crucial for the green energy evolution.Atomic scale computational modeling such as density functional theory andmolecular dynamics allows for efficient and adventurous materials designfrom the nanoscale, and have emerged as invaluable tools. Computationalmodeling cannot only provide fundamental insight, but also present input formultiscale models and experimental synthesis, often where quantities cannotreadily be obtained by other means. In this review, an overview of three mainanode classes; alloying, conversion, and intercalation-type anodes, is providedand how atomic scale modeling is used to understand and optimizethese materials for applications in lithium-, sodium-, and potassium-ionbatteries. In the last part of this review, a novel type of anode materials thatare largely predicted from density functional theory simulations is presented.These 2D materials are currently in their early stages of development and areonly expected to gain in importance in the years to come, both within the batteryfield and beyond, highlighting the ability of atomic scale materials design.

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来源
《Advanced energy materials》 |2022年第25期|2200662.1-2200662.29|共29页
作者
Emilia Olsson; Jiale Yu; Haiyan ZhangHui-Ming ChengQiong Cai;
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作者单位

Faculty of Material Science and EngineeringInstitute of Technology for Carbon NeutralityShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055, China,Shenyang National Laboratory for Materials ScienceInstitute of Metal Researc;

Department of Chemical and Process EngineeringFaculty of Engineering and Physical SciencesUniversity of SurreyGuildford, Surrey GU2 7XH, UK;

Department of Chemical and Process EngineeringFaculty of Engineering and Physical SciencesUniversity of SurreyGuildford, Surrey GU2 7XH, UK,Advanced Research Center for NanolithographyScience Park 106, Amsterdam 1098 XG, The Netherlands;

Institute for TheoDepartment of Chemical and Process EngineeringFaculty of Engineering and Physical SciencesUniversity of SurreyGuildford, Surrey GU2 7XH, UK;

School of Materials and EnergyGuangdong University of TechnologyGuangzhou 510006, ChinaSchool of Materials and EnergyGuangdong University of TechnologyGuangzhou 510006, China;

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正文语种英语
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anodes; density functional theory; lithium-ion batteries; materials design; molecular dynamics; potassium-ion batteries; sodium-ion batteries;

Atomic-Scale Design of Anode Materials for Alkali Metal (Li/Na/K)-Ion Batteries: Progress and Perspectives

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