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 

机构地区：[1]Department of Energy Engineering,Hanyang University,Seoul 04763,Republic of Korea [2]Energy Storage Research Center,Clean Energy Research Division,Korea Institute of Science and Technology,Seoul 02792,Republic of Korea [3]Department of Energy Science,Sungkyunkwan University,Suwon 16419,Republic of Korea [4]KIST-SKKU Carbon-Neutral Research Center,Sungkyunkwan University,Suwon 16419,Republic of Korea [5]Department of Battery Engineering,Hanyang University,Seoul 04763,Republic of Korea

出　　处：《Journal of Energy Chemistry》2024年第6期627-662,I0015,共37页能源化学（英文版）

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

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.

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

分 类 号：TM912[电气工程—电力电子与电力传动]