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

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

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In this review,we discuss the electrochemical properties of Prussian blue(PB)for Na+storage by combin-ing 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 crys-tal lattices and introduce substitutions and dopants.These changes affect the lattice stability,intercala-tion,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)structural 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 assess-ment of strategies for enhancing the electrochemical properties of PB and PBAs through structural engi-neering and electrolyte modifications,combining experimental insights with advanced computational simulations,and paving the way for next-generation energy storage systems.

Prussian blue analogs(PBAs)Sodium ion batteries(SIBs)Structural engineeringElectrolyte modificationsExperimentsDensity functional theory(DFT)

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

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Department of Energy Engineering,Hanyang University,Seoul 04763,Republic of Korea

Energy Storage Research Center,Clean Energy Research Division,Korea Institute of Science and Technology,Seoul 02792,Republic of Korea

Department of Energy Science,Sungkyunkwan University,Suwon 16419,Republic of Korea

KIST-SKKU Carbon-Neutral Research Center,Sungkyunkwan University,Suwon 16419,Republic of Korea

Department of Battery Engineering,Hanyang University,Seoul 04763,Republic of Korea

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National Research Foundation of Korea(NRF)grant funded by the Korea government(MSIT)

NRF-2022R1C1C1011058

2024

10.1016/j.jechem.2024.02.013

能源化学
中国科学院大连化学物理研究所 中国科学院成都有机化学研究所

能源化学

CSTPCDEI
影响因子：0.654
ISSN：2095-4956
年,卷(期)：2024.93(6)
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