First-principles study on structural and electronic properties of Prussian blue cathode material for sodium-ion battery

Nasir, Noryanti; Badrudin, F. W.; Idrus, A.; Sazman, F. N.; Taib, Mohamad Fariz Mohamad; Yahya, Muhd Zu Azhan

doi:10.1080/15421406.2020.1723891

Cited by 6 publications

(4 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The research of Wojde et al [77,78] shows the DFT+U (Hubbard U) calculation can well predict the structure and electronic properties of electrode materials, such as PB compounds. When Nasir et al [52] studied Fe[Fe(CN) 6 ] material, they used the DFT+U method and found its description of the electronic properties of sodium ions in PB (shown in Figure 3a) was very similar to the actual situation.…”

Section: Analysis Of Electronic Structurementioning

confidence: 94%

Application of First Principles Computations Based on Density Functional Theory (DFT) in Cathode Materials of Sodium-Ion Batteries

Wang

Xiao

et al. 2023

Batteries

View full text Add to dashboard Cite

Sodium-ion batteries (SIBs) have been widely explored by researchers because of their abundant raw materials, uniform distribution, high-energy density and conductivity, low cost, and high safety. In recent years, theoretical calculations and experimental studies on SIBs have been increasing, and the applications and results of first-principles calculations have aroused extensive interests worldwide. Herein, the authors review the applications of density functional (DFT) theory in cathode materials for SIBs, summarize the applications of DFT in transition-metal oxides/chalcogenides, polyanionic compounds, Prussian blue, and organic cathode materials for SIBs from three aspects: diffusion energy barrier and diffusion path, energy calculation and structure, and electronic structure. The relationship between the structure and performance of the battery material will be comprehensively understood by analyzing the specific working principle of battery material through theoretical calculation and combining with high-precision experimental characterization technologies. Selecting materials with good performance from a large number of electrode materials through theoretical calculation can avoid unnecessary complex experiments and instrument characterizations. With the gradual deepening of research, the DFT calculation will play a greater role in the sodium-ion battery electrode field.

show abstract

Section: Analysis Of Electronic Structurementioning

confidence: 94%

Application of First Principles Computations Based on Density Functional Theory (DFT) in Cathode Materials of Sodium-Ion Batteries

Wang

Xiao

et al. 2023

Batteries

View full text Add to dashboard Cite

show abstract

“…Indeed, Keshavarz et al further determined the electrochemical potentials of MIL-101(Fe) by density functional theory-based simulations, [109] which enables a molecular-level understanding of the relationship between structural distortion, redox orbitals, and potential changes in MIL Fe-MOF cathodes during charging and discharging process. Except for the MIL-53(Fe), MIL-68(Fe), and MIL-101(Fe) cathodes, Yamada et al exploited a novel MIL Fe-MOF cathode, namely MIL-116(Fe), [110] composed of trivalent iron cation, hydroxo, and mellitate ligands, showing similar secondary building units to MIL-53(Fe) with a crystal structure [117] Copyright 2019, Taylor and Francis Ltd.…”

Section: Mil Fe-mof Cathodes For Alkali Metal-ion Batteriesmentioning

confidence: 99%

“…Meanwhile, the structure and properties of the Fe-based PBAs could be modified and controlled by reaction conditions, such as pH, reaction solvent, temperature, reaction time, and so on. The generic chemical structure of Fe-based PBAs could be represented as A x Fe III [Fe II (CN) 6 ] y •nH 2 O, [116] with A typically being Li, Na, or K. [117] As demonstrated in Figure 2, A x Fe III [Fe II (CN) 6 ] y •nH 2 O shows a cubic crystalline framework structure with the space group of Fm-3m, housing two distinct Fe oxidation states: low spin Fe (LS-Fe) coordinated with carbon atoms and high spin Fe (HS-Fe) positioned adjacent to nitrogen atoms. Moreover, the HS-Fe is more chemically active than LS-Fe.…”

Section: Synthesis Structure and Redox Reaction Mechanismsmentioning

confidence: 99%

See 1 more Smart Citation

Recent Advances in Pristine Iron Triad Metal–Organic Framework Cathodes for Alkali Metal‐Ion Batteries

Li,

Yuan,

Yue

et al. 2024

Small

View full text Add to dashboard Cite

Pristine iron triad metal–organic frameworks (MOFs), i.e., Fe‐MOFs, Co‐MOFs, Ni‐MOFs, and heterometallic iron triad MOFs, are utilized as versatile and promising cathodes for alkali metal‐ion batteries, owing to their distinctive structure characteristics, including modifiable and designable composition, multi‐electron redox‐active sites, exceptional porosity, and stable construction facilitating rapid ion diffusion. Notably, pristine iron triad MOFs cathodes have recently achieved significant milestones in electrochemical energy storage due to their exceptional electrochemical properties. Here, the recent advances in pristine iron triad MOFs cathodes for alkali metal‐ion batteries are summarized. The redox reaction mechanisms and essential strategies to boost the electrochemical behaviors in associated electrochemical energy storage devices are also explored. Furthermore, insights into the future prospects related to pristine iron triad MOFs cathodes for lithium‐ion, sodium‐ion, and potassium‐ion batteries are also delivered.

show abstract

Pristine Metal‐Organic Frameworks for Sodium‐Ion Batteries: Past, Present, and Future

Li,

Ni,

Yue

et al. 2024

Batteries & Supercaps

View full text Add to dashboard Cite

Owing to their adjustable redox‐active sites, designable structures high porosity, and fully activated organic ligands, pristine metal‐organic frameworks (MOFs) have been widely utilized as advanced electrode materials (i.e., both anodes and cathodes) for sodium‐ion batteries (SIBs) to satisfied the insertion/extraction larger size and mass of Na+ cations, achieving significant progresses with excellent electrochemical performance in electrochemical energy storage devices. Here, the recent advances on pristine MOFs as anodes and cathodes for SIBs are summarized. A thorough investigation delves into the detailed characteristics, energy storage mechanisms, and electrochemical performance of diverse pristine MOFs for SIBs are also clarified. Furthermore, the outlooks on pristine MOF electrodes in SIBs are also provided.

show abstract

First-principles study on structural and electronic properties of Prussian blue cathode material for sodium-ion battery

Cited by 6 publications

References 27 publications

Application of First Principles Computations Based on Density Functional Theory (DFT) in Cathode Materials of Sodium-Ion Batteries

Application of First Principles Computations Based on Density Functional Theory (DFT) in Cathode Materials of Sodium-Ion Batteries

Recent Advances in Pristine Iron Triad Metal–Organic Framework Cathodes for Alkali Metal‐Ion Batteries

Pristine Metal‐Organic Frameworks for Sodium‐Ion Batteries: Past, Present, and Future

Contact Info

Product

Resources

About