Oh, Gwangeon Kim, Junghoon Kansara, Shivam Kang, Hyokyeong Jung, Hun-Gi Sun, Yang-Kook Hwang, Jang-Yeon 2024-05-30T09:30:12Z 2024-05-30T09:30:12Z 2024-05-30 2024-06 2095-4956 https://pubs.kist.re.kr/handle/201004/149959 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) 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 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. (c) 2024 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by ELSEVIER B.V. and Science Press. All rights reserved. English Elsevier BV Experimental and computational optimization of Prussian blue analogues as high-performance cathodes for sodium-ion batteries: A review Article 10.1016/j.jechem.2024.02.013 1 Journal of Energy Chemistry, v.93, pp.627 - 662 Journal of Energy Chemistry 93 627 662 N scie scopus 001225752600001 2-s2.0-85188055087 Chemistry, Applied Chemistry, Physical Energy & Fuels Engineering, Chemical Chemistry Energy & Fuels Engineering Review ELECTROCHEMICAL CHARACTERIZATION IRON HEXACYANOFERRATE STRUCTURAL EVOLUTION AQUEOUS-ELECTROLYTE ENERGY DENSITY STORAGE MN ELASTIC BAND METHOD LOW-COST POSITIVE ELECTRODE Prussian blue analogs (PBAs) Sodium ion batteries (SIBs) Structural engineering Electrolyte modifications Experiments Density functional theory (DFT)