Hydrogen-bonding-mediated structural stability and electrochemical performance of iron fluoride cathode materials

Li, Zuosheng; Wang, Beizhou; Li, Chilin; Li, Jianjun; Zhang, Wenqing

doi:10.1039/c5ta03327f

Cited by 34 publications

(20 citation statements)

References 48 publications

(56 reference statements)

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“…The conversion mechanism (path) and spatial distribution of (intermediate) products are thought to be associated with the original phase structure. Based on first-principle calculations, Li et al 47 reported that the water molecules are isolated in the HTB tunnels and form strong hydrogen bonding with F ions, enabling the mitigation of structure distortion in HTB framework (FeF 3 •0.33H 2 O). Li + insertion into the water-accommodating tunnel can change the torsion angles of FeF ) and LiF).…”

Section: Phase Transformation In Iron Oxyfluoridesmentioning

confidence: 99%

Electrochemically driven conversion reaction in fluoride electrodes for energy storage devices

Chen

Zhou

et al. 2018

npj Comput Mater

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Exploring electrochemically driven conversion reactions for the development of novel energy storage materials is an important topic as they can deliver higher energy densities than current Li-ion battery electrodes. Conversion-type fluorides promise particularly high energy densities by involving the light and small fluoride anion, and bond breaking can occur at relatively low Li activity (i.e., high cell voltage). Cells based on such electrodes may become competitors to other envisaged alternatives such as Lisulfur or Li-air systems with their many unsolved thermodynamic and kinetic problems. Relevant conversion reactions are typically multiphase redox reactions characterized by nucleation and growth processes along with pronounced interfacial and mass transport phenomena. Hence significant overpotentials and nonequilibrium reaction pathways are involved. In this review, we summarize recent findings in terms of phase evolution phenomena and mechanistic features of (oxy)fluorides at different redox stages during the conversion process, enabled by advanced characterization technologies and simulation methods. It can be concluded that well-designed nanostructured architectures are helpful in mitigating kinetic problems such as the usually pronounced voltage hysteresis. In this context, doping and open-framework strategies are useful. By these tools, simple materials that are unable to allow for substantial Li nonstoichiometry (e.g., by Li-insertable channels) may be turned into electroactive materials.

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Section: Phase Transformation In Iron Oxyfluoridesmentioning

confidence: 99%

Electrochemically driven conversion reaction in fluoride electrodes for energy storage devices

Chen

Zhou

et al. 2018

npj Comput Mater

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“…However, their practical applications are restricted by the insulation characteristic due to the strong Fe−F ionic bond [10,11] . Fortunately, FeF 3 ⋅ 0.33H 2 O has a special 1D tunnel structure with a little hydration water, which can enhance the electric conductivity (band gap FeF 3 ⋅ 0.33H 2 O 0.95 eV vs. FeF 3 4.318 eV), accelerate Li‐ion transport and stabilize the structure [12–15] . Although many merits have been proved, its electronic conductivity and reaction kinetics still cannot satisfy the application requirements.…”

Section: Introductionmentioning

confidence: 99%

N, S Co‐Doped Porous Carbon from Antibiotic Bacteria Residues Enables a High‐Performance FeF₃ ⋅ 0.33H₂O Cathode for Li‐Ion Batteries

et al. 2020

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FeF3 ⋅ 0.33H2O is considered as a potential candidate cathode material owing to the special structure with one‐dimension (1D) tunnel. However, its practical application is hindered by the poor electric conductivity. In this work, FeF3 ⋅ 0.33H2O embedded into N, S co‐doped porous carbon (NSPC) derived from antibiotic bacterial residues was synthesized by a facile wet‐impregnation method. Close contact of FeF3 ⋅ 0.33H2O nanoparticles with NSPC can provide the rapid electron conduction channel and keep the structural stability, which endows that FeF3 ⋅ 0.33H2O@NSPC electrode achieves excellent cycling performance with a reversible capacity of 164.5 mAh g−1 at 40 mA g−1 after 100 cycles between 2.0 and 4.5 V and good rate performance. This study offers a new method for high‐value utilization of antibiotic bacteria residues (ABRs) for application in energy storage.

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“…The aim is to make predictions of the little known properties of NiF 3 . As the localization of d electrons present in the trifluorides is known to be poorly treated by DFT in the standard generalized gradient approximation (GGA), two extensions are used: (1) an empirical Hubbard‐type correction to DFT, DFT+U, coming at essentially no extra computational cost, and (2) the inclusion of exact exchange through a hybrid functional, which is assumed to be more accurate than GGA‐DFT but one order of magnitude more expensive. We apply both methods and compare the results.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF₃ (M = Ti‐Ni) in the Solid State

Mattsson

Paulus

2019

J Comput Chem

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We employ density functional theory with Hubbard U correction or hybrid functionals to study the series of magnetic 3d metal trifluorides MF 3 (M = Ti-Ni). Experimental lattice parameters are reproduced with an error margin of 0.5%-4.3%. Cooperative Jahn-Teller distortions are reproduced for MnF 3 , but also found in TiF 3 and CoF 3 at smaller levels compared to MnF 3 . Trends in electronic structure with respect to positions of the d bands are linked to the magnetic properties where M = Ti-Cr are weak magnetic Mott-Hubbard insulators, M = Fe-Ni are strong magnetic charge-transfer insulators and MnF 3 falls in between. Our work contributes to the characterization of the relatively unknown NiF 3 , since FeF 3 and CoF 3 have similar electronic and magnetic properties. However, NiF 3 does not show a Jahn-Teller distortion as present in CoF 3 .

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Hydrogen-bonding-mediated structural stability and electrochemical performance of iron fluoride cathode materials

Abstract: Tunable H2O–F− hydrogen bonding is crucial to the structural stability and electrochemical performance of FeF3·0.33H2O cathode materials.

Cited by 34 publications

References 48 publications

Electrochemically driven conversion reaction in fluoride electrodes for energy storage devices

Electrochemically driven conversion reaction in fluoride electrodes for energy storage devices

N, S Co‐Doped Porous Carbon from Antibiotic Bacteria Residues Enables a High‐Performance FeF₃ ⋅ 0.33H₂O Cathode for Li‐Ion Batteries

Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF₃ (M = Ti‐Ni) in the Solid State

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Hydrogen-bonding-mediated structural stability and electrochemical performance of iron fluoride cathode materials

Abstract: Tunable H2O–F− hydrogen bonding is crucial to the structural stability and electrochemical performance of FeF3·0.33H2O cathode materials.

Cited by 34 publications

References 48 publications

Electrochemically driven conversion reaction in fluoride electrodes for energy storage devices

Electrochemically driven conversion reaction in fluoride electrodes for energy storage devices

N, S Co‐Doped Porous Carbon from Antibiotic Bacteria Residues Enables a High‐Performance FeF3 ⋅ 0.33H2O Cathode for Li‐Ion Batteries

Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti‐Ni) in the Solid State

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Product

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N, S Co‐Doped Porous Carbon from Antibiotic Bacteria Residues Enables a High‐Performance FeF₃ ⋅ 0.33H₂O Cathode for Li‐Ion Batteries

Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF₃ (M = Ti‐Ni) in the Solid State