Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries:A review

作     者：Gwangeon Oh Junghoon Kim Shivam Kansara Hyokyeong Kang Hun-Gi Jung Yang-Kook Sun Jang-Yeon Hwang 

作者机构：Department of Energy EngineeringHanyang UniversitySeoul 04763Republic of Korea Energy Storage Research CenterClean Energy Research DivisionKorea Institute of Science and TechnologySeoul 02792Republic of Korea Department of Energy ScienceSungkyunkwan UniversitySuwon 16419Republic of Korea KIST-SKKU Carbon-Neutral Research CenterSungkyunkwan UniversitySuwon 16419Republic of Korea Department of Battery EngineeringHanyang UniversitySeoul 04763Republic of Korea 

出 版 物：《Journal of Energy Chemistry》 (能源化学（英文版）)

年 卷 期：2024年第93卷第6期

页      面：627-662,I0015页

核心收录：

学科分类：0820[工学-石油与天然气工程] 0808[工学-电气工程] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：supported by the National Research Foundation of Korea(NRF)grant funded by the Korea government(MSIT)(NRF-2022R1C1C1011058)。 

主　　题：Prussian blue analogs(PBAs) Sodium ion batteries(SIBs) Structural engineering Electrolyte modifications Experiments Density functional theory(DFT) 

摘      要：In this review,we discuss the electrochemical properties of Prussian blue(PB)for Na^(+)storage by combining structural engineering and electrolyte modifications.We integrated experimental data and density functional theory(DFT)in sodium-ion battery(SIB)research to refine the atomic arrangements and crystal lattices and introduce substitutions and dopants.These changes affect the lattice stability,intercalation,electronic and ionic conductivities,and electrochemical performance.We unraveled the intricate structure-electrochemical behavior relationship by combining experimental data with computational models,including first-principles calculations.This holistic approach identified techniques for optimizing PB and Prussian blue analog(PBA)structu ral properties for SIBs.We also discuss the tuning of electrolytes by systematically adjusting their composition,concentration,and additives using a combination of molecular dynamics(MD)simulations and DFT computations.Our review offers a comprehensive assessment of strategies for enhancing the electrochemical properties of PB and PBAs through structural engineering and electrolyte modifications,combining experimental insights with advanced computational simulations,and paving the way for next-generation energy storage systems.