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Journal articles on the topic 'Multiscale structure/ionic transport properties correlations'

Author: Grafiati
Published: 20 July 2024
Last updated: 31 July 2025

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1

Thomas, Elayne M., Phong H. Nguyen, Seamus D. Jones, Michael L. Chabinyc, and Rachel A. Segalman. "Electronic, Ionic, and Mixed Conduction in Polymeric Systems." Annual Review of Materials Research 51, no. 1 (2021): 1–20. http://dx.doi.org/10.1146/annurev-matsci-080619-110405.

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Polymers that simultaneously transport electrons and ions are paramount to drive the technological advances necessary for next-generation electrochemical devices, including energy storage devices and bioelectronics. However, efforts to describe the motion of ions or electrons separately within polymeric systems become inaccurate when both species are present. Herein, we highlight the basic transport equations necessary to rationalize mixed transport and the multiscale material properties that influence their transport coefficients. Potential figures of merit that enable a suitable performance
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2

Silva, Wagner, Marcileia Zanatta, Ana Sofia Ferreira, Marta C. Corvo, and Eurico J. Cabrita. "Revisiting Ionic Liquid Structure-Property Relationship: A Critical Analysis." International Journal of Molecular Sciences 21, no. 20 (2020): 7745. http://dx.doi.org/10.3390/ijms21207745.

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In the last few years, ionic liquids (ILs) have been the focus of extensive studies concerning the relationship between structure and properties and how this impacts their application. Despite a large number of studies, several topics remain controversial or not fully answered, such as: the existence of ion pairs, the concept of free volume and the effect of water and its implications in the modulation of ILs physicochemical properties. In this paper, we present a critical review of state-of-the-art literature regarding structure–property relationship of ILs, we re-examine analytical theories
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3

Li, Ping, and Qiushi Wang. "Novel Structural Janus Hydrogels for Battery Applications: Structure Design, Properties, and Prospects." Colloids and Interfaces 9, no. 4 (2025): 48. https://doi.org/10.3390/colloids9040048.

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Janus hydrogels, defined by their asymmetric architectures and bifunctional interfaces, have emerged as a transformative class of solid-state electrolytes in electrochemical energy storage. By integrating spatially distinct chemomechanical and ionic functionalities within a single matrix, they overcome the intrinsic limitations of conventional isotropic hydrogels, offering enhanced interfacial stability, directional ion transport, and dendrite suppression in lithium- and zinc-based batteries. This mini-review systematically highlights recent breakthroughs in Janus hydrogel design, including in
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4

Dong, Dengpan, Weiwei Zhang, Adam Barnett, et al. "Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations." Polymers 10, no. 11 (2018): 1289. http://dx.doi.org/10.3390/polym10111289.

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In this study, molecular dynamics (MD) simulations of hydrated anion-exchange membranes (AEMs), comprised of poly(p-phenylene oxide) (PPO) polymers functionalized with quaternary ammonium cationic groups, were conducted using multiscale coupling between three different models: a high-resolution coarse-grained (CG) model; Atomistic Polarizable Potential for Liquids, Electrolytes and Polymers (APPLE&P); and ReaxFF. The advantages and disadvantages of each model are summarized and compared. The proposed multiscale coupling utilizes the strength of each model and allows sampling of a broad spe
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5

Gautam, Ajay, and Marnix Wagemaker. "Lithium Distribution and Site Disorder in Halide-Substituted Lithium Argyrodites: A Structural and Transport Study." ECS Meeting Abstracts MA2023-02, no. 8 (2023): 3325. http://dx.doi.org/10.1149/ma2023-0283325mtgabs.

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Lithium argyrodite superionic conductor has recently gained significant attention as a potential solid electrolyte for all-solid-state batteries because of its high ionic conductivity and ease of processing. One promising aspect of these materials is the ability to introduce halide (Li6-xPS5-xY1+x, Y = Cl and Br ) into the crystal structure, which can greatly impact the lithium distribution over the wide range of accessible sites and structural site-disorder between the S2₋ and Y₋ anion on Wyckoff 4d site, strongly influences the ionic conductivity. However, the relationship between halide sub
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6

Ivanov, Alexander. "Deciphering Structure and Dynamics of Molten Salts." ECS Meeting Abstracts MA2024-02, no. 57 (2024): 3883. https://doi.org/10.1149/ma2024-02573883mtgabs.

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Enhancing the energy conversion and storage applications afforded by emerging molten salt-based technologies requires a fundamental understanding of the complex interplay between structure and dynamics of the ions in the high-temperature media. This not only makes characterization difficult, but also renders it highly questionable whether conventional in-lab methods of analysis typically used for solids could be applied to the molten state. Our research seeks to provide atomic-level insights into the ionic correlations in high-temperature molten inorganic salts by applying synchrotron X-ray an
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7

Paddison, Stephen J. "(Invited) Structure/Transport Relations in Electrolytes: What Have We Learned from Modeling in the Past Quarter Century?" ECS Meeting Abstracts MA2024-02, no. 47 (2024): 3294. https://doi.org/10.1149/ma2024-02473294mtgabs.

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The development of highly efficient energy conversion devices that utilize sustainable fuel sources with components that are thermally stable, chemically robust, and economically and environmentally feasible and sensible is an important research trust. The electrolyte in low temperature fuel cells is typically an ion containing polymer: either a proton exchange membrane (PEM) or an anion exchange membrane (AEM). Of the many properties that are critical to the effective function of a membrane as the electrolyte and separator in a fuel cell none is more important than the ionic conductivity. The
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8

Quan, Fangkai, Yanhui Zhang, Wei Lu, Chongtao Wei, Xuguang Dai, and Zhengyuan Qin. "Multifractal Characterization of Full-Scale Pore Structure in Middle-High-Rank Coal Reservoirs: Implications for Permeability Modeling in Western Guizhou–Eastern Yunnan Basin." Processes 13, no. 6 (2025): 1927. https://doi.org/10.3390/pr13061927.

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This study presents a comprehensive multifractal characterization of full-scale pore structures in middle- to high-rank coal reservoirs from the Western Guizhou–Eastern Yunnan Basin and establishes a permeability prediction model integrating fractal heterogeneity and pore throat parameters. Eight coal samples were analyzed using mercury intrusion porosimetry (MIP), low-pressure gas adsorption (N2/CO2), and multifractal theory to quantify multiscale pore heterogeneity and its implications for fluid transport. Results reveal weak correlations (R2 < 0.39) between conventional petrophysical par
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9

Sacci, Robert L., Tyler H. Bennett, Kee Sung Han, et al. "How Halide Sub-Lattice Affects Li Ion Transport in Antiperovskites." ECS Meeting Abstracts MA2022-02, no. 4 (2022): 467. http://dx.doi.org/10.1149/ma2022-024467mtgabs.

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Li-based antiperovskites (LiAP, Li3-x OH x X, X = Cl, Br) are an emergent class of Li-ion conductors that are potential candidates for electrolytes in all-solid-state batteries. As a material class, pLiAP shows vast compositional design freedom; however, the resulting properties are susceptible to synthesis and processing methodologies. For example, proton incorporation and halide mixing stabilize the perovskite cubic phase near room temperature, and halides mixtures near the eutectic points drive the solid-state reaction temperature down, allowing for faster synthesis and processing condition
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10

Qi, Yue. "(Invited) Modeling the Charge Transfer Reactions at Li/SEI/Electrolyte Interfaces in Lithium-Ion Batteries." ECS Meeting Abstracts MA2023-01, no. 45 (2023): 2452. http://dx.doi.org/10.1149/ma2023-01452452mtgabs.

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Two kinds of charge transfer reactions are critical for the performance and life of lithium battery: the desired ion transfer reaction occurring during each charge/discharge cycle, , and the undesired electron transfer reactions leading to the parasitic chemical decomposition of the electrolyte and solid electrolyte interphase (SEI) formation/growth. The heterogeneous multi-component nature of SEI dominates its ionic and electronic transport properties and controls these two charge transfer reactions. Density Functional Theory (DFT)-informed multiscale modeling has been providing valuable insi
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11

Dehghan Khalili, A., J. Y. Y. Arns, F. Hussain, Y. Cinar, W. V. V. Pinczewski, and C. H. H. Arns. "Permeability Upscaling for Carbonates From the Pore Scale by Use of Multiscale X-Ray-CT Images." SPE Reservoir Evaluation & Engineering 16, no. 04 (2013): 353–68. http://dx.doi.org/10.2118/152640-pa.

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Summary High-resolution X-ray-computed-tomography (CT) images are increasingly used to numerically derive petrophysical properties of interest at the pore scale—in particular, effective permeability. Current micro-X-ray-CT facilities typically offer a resolution of a few microns per voxel, resulting in a field of view of approximately 5 mm3 for a 2,0482 charge-coupled device. At this scale, the resolution is normally sufficient to resolve pore-space connectivity and calculate transport properties directly. For samples exhibiting heterogeneity above the field of view of such a single high-resol
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12

Eikerling, Michael. "(Invited) Decoding the Symbiotic Relationship between Ionomer and Water in Cathode Catalyst Layers of PEM Fuel Cells." ECS Meeting Abstracts MA2022-02, no. 45 (2022): 1696. http://dx.doi.org/10.1149/ma2022-02451696mtgabs.

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The pressing need for highly-performing and environmentally benign energy technologies continues to spur on research on polymer electrolyte fuel cells (PEFC). Among the components that are needed for a well-functioning, durable, and affordable PEFC, the cathode catalyst layer (CCL) continues to stand out. The main function to be provided by the CCL is to facilitate the oxygen reduction reaction (ORR). However, this function entails an intricate interplay of microscopic kinetics with the transport of electrons, protons, oxygen molecules, and water. A hierarchy of structural effects must be cons
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13

van der Heijden, Maxime, Marit Kroese, Zandrie Borneman, and Antoni Cuenca. "Investigating Mass Transfer Relationships in Stereolithography-Based 3D Printed Electrodes for Redox Flow Batteries." ECS Meeting Abstracts MA2023-01, no. 55 (2023): 2658. http://dx.doi.org/10.1149/ma2023-01552658mtgabs.

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Redox flow batteries are a promising option for large-scale energy storage but remain too costly for widespread deployment. One approach to increase cost competitiveness is to improve the power density and efficiency of the electrochemical cell. Porous electrodes determine the performance of the cell, and their three-dimensional structure determines the electrolyte transport, fluid pressure drop, and the available surface area for electrochemical reactions [1]. Conventional porous electrodes are fibrous mats assembled in coherent structures [2]; however, they are repurposed from fuel cell gas
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14

Rincon Bonilla, Mauricio, Henry Andres Cortés Páez, and Elena Akhmatskaya. "Unsupervised Learning Framework for Unraveling the Structure - Conductivity Link in Solid-State Electrolytes." ECS Meeting Abstracts MA2025-01, no. 3 (2025): 323. https://doi.org/10.1149/ma2025-013323mtgabs.

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Solid-state electrolytes (SSEs) constitute a compelling alternative to liquid organic electrolytes in lithium-ion batteries. Non-toxic and non-flammable, SSEs not only enhance safety but could potentially increase energy density by enabling the use of metal lithium anodes. Several potential candidates demonstrating fast ionic conductivity (IC) have been identified to date, and progress in rationally optimizing their performance without compromising their chemical or mechanical stability requires a fundamental understanding of the mechanisms underlying their high IC. Atomistic simulation techni
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15

Khan, Md Sharif, Ambroise Van Roekeghem, Stefano Mossa, et al. "Ionic Liquid Crystals As Solid Organic Electrolytes for Li-Ion Batteries: Experiments and Modeling." ECS Meeting Abstracts MA2022-01, no. 2 (2022): 183. http://dx.doi.org/10.1149/ma2022-012183mtgabs.

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The development of the new electrolytes is essential to increase the energy density of the Li-ion batteries (LIBs)1. Solid electrolytes have attracted the interest of researchers as a next-generation electrolyte for LIBs due to their superior physical and chemical stability, large working potential windows, high transference number, and intrinsic safety2 3. In this study, we have designed and synthesized novel organic electrolytes for LIBs with a naphthalene mesogenic moiety bearing a lithium sulfonate group connected to two flexible long-alkyl chains. Starting from the lithium 4-aminonaphthal
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16

Rajput, Nav Nidhi, and Rasha Atwi. "Materials Informatics for Designing Optimal Electrolytes for Lithium-Sulfur Batteries." ECS Meeting Abstracts MA2025-01, no. 3 (2025): 296. https://doi.org/10.1149/ma2025-013296mtgabs.

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A major breakthrough in battery materials is required to meet the ever-increasing proliferation of portable electronic devices, electric vehicles and their variants, as well as the need for incorporating renewable energy resources into the main energy supply.1 In this context, lithium-sulfur (Li-S) batteries attract attention owing to their very high energy density (2,600 Wh kg-1) and specific capacity (1,675 mAh g-1) and significantly lower weight and cost, compared to lithium-ion batteries (LIBs).2 Fully packaged, it is expected that future Li-S batteries can operate at close to 500 Wh kg-1,
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17

Lee, Iksu, Seungbin Kim, Dongjun Lee, Daeun Kim, and Insung Bae. "Dipole Polarization-Induced High Proton Conduction and Aligned Molecular Structures of Nafion Blend Membranes with PVDF and PVDF-Trfe for Enhanced Pemfcs." ECS Meeting Abstracts MA2024-02, no. 43 (2024): 2916. https://doi.org/10.1149/ma2024-02432916mtgabs.

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Proton exchange membrane fuel cells (PEMFCs) have emerged as promising energy generation solutions in various applications, owing to their eco-friendly operation. Perfluorosulfonated polymers like Nafion and Aquivion are preferred choices for PEMs due to their high proton conductivity and excellent stability. However, the bicontinuous structure of Nafion membranes limits proton conductivity, necessitating strategies for enhancement. Methods such as mechanical stretching and magnetic field alignment have been explored to align PEM nanostructures. Mechanically stretched Nafion membranes exhibit
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18

Morozova, Polina A., Stanislav S. Fedotov, and Artem M. Abakumov. "(Digital Presentation) Prussian Blue Analogs – a Wide Variety of Promising Cathode Materials with Peculiar Electrochemical Properties." ECS Meeting Abstracts MA2022-01, no. 1 (2022): 59. http://dx.doi.org/10.1149/ma2022-01159mtgabs.

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Today, post-lithium energy storage technologies are now rapidly progressing due to the high price of a net Li-ion battery, which also depends on the desired capacity and power. Among sodium, potassium, calcium, magnesium, and even aluminum-based alternatives, young potassium-ion batteries demonstrate high capacity and energy density, notable ionic transport in electrolytes, the possibility to employ graphite anodes, and a wide variety of possible electrode materials: layered oxides, polyanionic, organic compounds, Prussian Blue analogs. However, the latter ones are generally considered as the
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19

Mardle, Peter, Zhengming Jiang, Zhiqing Shi, and Steven Holdcroft. "(Invited) Anion Exchange Membrane and Ionomer Development for Electrochemical CO2 Reduction." ECS Meeting Abstracts MA2022-01, no. 39 (2022): 1767. http://dx.doi.org/10.1149/ma2022-01391767mtgabs.

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Recent developments have proven the economic potential of electrochemical reduction of CO2 to value added chemicals, where single cells are now capable of achieving high energetic efficiencies at industrially relevant current densities. 1 These advances are in no small part due to the increased ionic conductivity, hydroxide stability and commercial availability of anion exchange membranes (AEMs). However, there currently exists little understanding as to how these materials affect the efficiency of CO2 conversion devices because the research community is only now beginning to understand the va
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20

Gordiz, Kiarash, Daniele Vivona, Asegun Henry, and Yang Shao-Horn. "Identifying the Phonon Contributions to Li+ Hop in La0.5Li0.5TiO3 Solid Electrolyte." ECS Meeting Abstracts MA2023-01, no. 6 (2023): 1002. http://dx.doi.org/10.1149/ma2023-0161002mtgabs.

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Ion diffusion is important in a variety of applications, yet fundamental understanding of the interaction of lattice vibrations (phonons and vibrational motifs) and the mobile species in solids is still missing. Particularly, for Li super ionic conductors (LISICONs), several studies have reported on the important role of the poly-anion octahedral rotations (rocking modes) in facilitating solid-state Li+ ion migration.[1], [2] However, direct calculation of the contribution of these rocking modes to the Li+ hop is missing, and the provided arguments in these reports are mostly based on establis
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21

Zhu, Zhenghao, and Stephen J. Paddison. "Perspective: Morphology and ion transport in ion-containing polymers from multiscale modeling and simulations." Frontiers in Chemistry 10 (August 19, 2022). http://dx.doi.org/10.3389/fchem.2022.981508.

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Ion-containing polymers are soft materials composed of polymeric chains and mobile ions. Over the past several decades they have been the focus of considerable research and development for their use as the electrolyte in energy conversion and storage devices. Recent and significant results obtained from multiscale simulations and modeling for proton exchange membranes (PEMs), anion exchange membranes (AEMs), and polymerized ionic liquids (polyILs) are reviewed. The interplay of morphology and ion transport is emphasized. We discuss the influences of polymer architecture, tethered ionic groups,
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22

Adams, Stefan, and Jan Swenson. "Bond valence analysis of ion transport in reverse Monte Carlo models of mixed alkali glasses." MRS Proceedings 756 (2002). http://dx.doi.org/10.1557/proc-756-ee1.2.

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ABSTRACTAn analysis of RMC structure models of ion conducting glasses in terms of our bond softness sensitive bond-valence method enables us to identify the conduction pathways for a mobile ion as regions of sufficiently low valence mismatch. The strong correlation between the volume fraction F of the “infinite pathway cluster” and the transport properties yields a prediction of both the absolute value and activation energy of the dc ionic conductivities directly from the structural models. Separate correlations for various types of mobile cations can be unified by employing the square root of
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23

Vashishta, P., José P. Rino, and Rajiv K. Kalia. "Molecular Dynamics Simulation of Mass and Charge Transport in Superionic Conductors, and Structural Correlations in Chalcogenide Glasses." MRS Proceedings 135 (1988). http://dx.doi.org/10.1557/proc-135-27.

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AbstractStructural properties, single-particle dynamics, and the charge transport are studied in superionic conductor Ag2Se using the molecular dynamics (MD) technique. The calculations are based on a model of interionic potentials in which ions interact through Coulomb interaction, steric repulsion and charge-dipole interaction due to the large electronic polarizability of the selenium ions. Structural and dynamics correlations are studied at five temperatures in the superionic phase. Among the structural correlations the results are presented for partial pair correlation function, coordinati
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24

Metha, Benjamin, Michele Trenti, and Tingjin Chu. "A geostatistical analysis of multiscale metallicity variations in galaxies [I]: Introduction and comparison of high-resolution metallicity maps to an analytic metal transport model." Monthly Notices of the Royal Astronomical Society, September 11, 2021. http://dx.doi.org/10.1093/mnras/stab2554.

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Abstract Thanks to recent advances in integral field spectroscopy (IFS), modern surveys of nearby galaxies are capable of resolving metallicity maps of H ii regions down to scales of ∼50pc. However, statistical analysis of these metallicity maps has seldom gone beyond fitting basic linear regressions and comparing parameters to global galaxy properties. In this paper (the first of a series), we introduce techniques from spatial statistics that are well suited for detailed analysis of both small- and large-scale metallicity variations within the interstellar media (ISMs) of local galaxies. As a
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25

Wang, Yanjing, Yi Kong, Tianyu Zhang, Chongchao Chen, Hongfei Wang, and Yong Hu. "Fluorine‐Functionalized Chemistry Toward Stable Zn Anode in Aqueous Zn‐Ion Batteries." Advanced Energy Materials, July 6, 2025. https://doi.org/10.1002/aenm.202502353.

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AbstractFluorine‐functionalized materials, characterized by their strong electronegativity, hydrophobic properties, and capacity to form stable interfacial layers, effectively mitigate critical challenges, including dendrite formation, hydrogen evolution, and corrosion, thereby cementing fluorine chemistry as a vital enabler of practical Zn‐ion batteries (ZIBs). Despite these advantages, a systematic review of fluorine's multifaceted roles in anode stabilization remains scarce. This review underscores the essential contributions of fluorine chemistry in crafting sophisticated protective layers
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