Latest Updates
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Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes
A comprehensive computational approach is used to discover potential multivalent (MV)-ion conducting solid electrolytes (SEs) based on the anti-perovskite (AP) crystal structure. Read More
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Nanoheterogeneity of LiTFSI Solutions Transitions Close to a Surface and with Concentration
The interfacial structure of the water-in-salt electrolytes (WiSE) on a mica surface is investigated. Nanostructures of 1nm to 3 nm are observed. The size of the nanostructure varies depending on the concentration of the LiTFSI/H2O system. Read More
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Functionalized Phosphonium Cations Enable Zn Metal Reversibility in Aqueous Electrolytes
The presence of P444(2O1)+ cation in aqueous electrolyte enhances Zn reversibility dramatically by enabling a high Coulombic efficiency (CE, > 99%) at high utilization (20% Zn per cycle) for Zn plating/stripping, suppressing hydrogen evolution, and allowing a remarkable dendrite-free cycling even under aggressive conditions (2.5 mA/cm2, 2.5 mAh/cm2). Read More
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In situ/operando (soft) X-ray spectroscopy study of beyond lithium-ion batteries
The application of in situ/operando (soft) X-ray spectroscopy in beyond lithium-ion batteries is reviewed to demonstrate how such spectroscopic characterizations could facilitate the interpretation of interfacial phenomena under in-situ/operando conditions and subsequent development of the beyond lithium-ion batteries. Read More
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Solvation Structure and Dynamics of Mg(TFSI)2 Aqueous Electrolyte
Using MD simulations, SAXS, and PFG-NMR, the solvation structure and ion dynamics of Mg(TFSI)2 aqueous electrolytes were investigated. We found the rigid solvation structure around Mg ion increases the effective ion size, which further leads to comparable diffusivity of Mg and TFSI ion, in contrast to the LiTFSI aqueous systems where the Li ion dynamic is faster than the anion. The correlated transference numbers for Mg ions are much lower than the uncorrelated ones even at a low concentration, suggesting the enhanced correlations between ions in the multivalent electrolytes. Read More
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Fabrication of high surface area ribbon electrodes for use in redox flow batteries via coaxial electrospinning
This work describes a simple and reliable method to electrospinning fibers with a flat ribbon-like morphology with increased surface area to volume ratio. The new materials outperformed commercial materials at low-to-moderate current density in an operating flow cell. Read More
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Insights into the Nanostructure, Solvation, and Dynamics of Liquid Electrolytes through Small‐Angle X‐Ray Scattering
We discussed the theory of the SAXS technique and SAXS data collection, processing, and analysis of liquid electrolytes. Also, the recent developments in understanding liquid electrolytes are summarized, including: the characterization of solvation structures, the liquid structures in a water-in-salt electrolyte, concentrated electrolyte, localized concentrated electrolyte, and ionic liquids. Read More
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Data-driven electrode parameter identification for vanadium redox flow batteries through experimental and numerical methods
This study provides extensive validation for 3D-to-2D model reduction for redox flow batteries (RFBs). This computationally light, 2D model is used to generate a data set of >6,000 unique RFB simulations for statistical quantification. Read More
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Quantifying Ethereal Solvation Effects on Ca2+ Coordination in Well-Dissociated Electrolytes
Through the combination of X-ray absorption fine structure (XAFS) and time-dependent density functional theory (TDDFT), descriptive measures of the local geometry, coordination, and electronic structure of Ca–ethereal complexes provide distinct structural trends depending on the extent of the Ca2+–solvent interaction. Read More
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Ion-conducting Thermo-responsive Films Based on Polymer Grafted Cellulose Nanocrystals
Mechanically robust, thermoresponsive, ion-conducting nanocomposite films have been prepared from ionic liquid imbibed poly(2-phenylethyl methacrylate)-grafted cellulose nanocrystals. On account of the lower critical solution temperature (LCST) of the grafted polymer in the ionic liquid, these materials exhibit a conductivity decrease around 60 °C Read More
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Competition of Stacking and Piling Improves Molecular Solubility in Electrolyte
Organic redox-active molecules (redoxmers) are charge carriers in redox flow cells. Since the energy density of a battery fluid is proportional to concentration of active molecules, high molecular solubility is desirable. However, as the redoxmer solutions become crowded, solute-solute interactions become stronger, opposing high solubility. Here we demonstrate how a small redoxmer molecule, 2,1,3-benzothiadiazole (BzNSN), can achieve exceptionally high solubility through a competition of two packing motifs – N-H bond piling and π-stacking – that introduces disorder that frustrates crystallization in concentrated solutions. Read More
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Greater redoxmer stability through nanoconfinement
Structural diversity of organic redox-active molecules (redoxmers) permits tuning not only solute-electrolyte interactions but also solute-solute interactions in concentrated electrolyte solutions. The 1,4-dimethoxybenzene (DMB) family is an example of such flexibility. We show that DMB molecule 1 forms extended aggregates in concentrated solutions whereas simpler DMB molecules 2 and 3 do not. The resulting networks expel solvent and aggregated ions to small and increasingly isolated nanodomains. Charged redoxmer molecules are also expelled to such domains and their stability increases dramatically due to nanoconfinement (“microreactor”) effects. Read More
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Highly Reversible Plating/Stripping of Porous Zinc Anodes for Multivalent Zinc Batteries
Highly reversible Zn plating/stripping achieved with electrodes prepared by electrodepositing Zn onto porous 3D Cu foam. Read More
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Ion Solvation Engineering: How to Manipulate the Multiplicity of the Coordination Environment of Multivalent Ions
Advanced free-energy sampling analysis shows that the multiplicity of thermodynamically stable solvation configurations is a general feature of free divalent cations, their ion-pairs and neutral aggregates in low dielectric solvents. We reveal the macro- and microscopic factors of the solvation multiplicity and show how their interplay can be used to manipulate ion solvation environments and thus the ion solvation-desolvation dynamics. Read More
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Direct observation of cyclic polymer dynamics in shear flow reveals non-equilibrium behavior for flow-based applications
Single ring polymers were directly visualized in the flow-gradient plane of shear flow to understand their dynamic behavior such as tumbling and stretching in flow, as well as the distribution of polymer conformations far-from-equilibrium. Read More
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Oxygen Facilitates Mg2+ Diffusion Through Fe3O4
Controlled processing of carefully designed Fe3O4/MgO heterostructures allowed identification of the Mg2+ diffusion pathways, reaction intermediates, and the key role of the anion in these energy-relevant systems. Read More
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Bis(diisopropylamino)cyclopropenium-arene Cations as High Oxidation Potential and High Stability Catholytes for Nonaqueous Redox Flow Batteries
Development of a new catholyte with both extremely high potential and much improved cycling stability Read More
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Active learning accelerates redox-flow battery discovery
This article was authored by Jared Sagoff and first published by Argonne National Laboratory. By using active learning, scientists are more quickly finding suitable candidates for redox-flow batteries. When it comes time to design a new battery chemistry, scientists only can … Read More
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A Highly Concentrated Electrolyte for High Capacity and Coulombic Efficiency in Li-NCM811 Cells
Replacing a dilute 1 M LiPF6-based electrolyte with a hydrofluoroether (HFE)-modified highly concentrated electrolyte (HCE) stabilizes the Li metal interface and results in higher discharge capacity, Coulombic efficiency, and thermal stability. Read More
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Modeling the Interface Between Lithium Metal and its Native Oxide
The transport of Li+ within the amorphous Li/Li2O interface is predicted to be roughly three orders of magnitude faster than in crystalline Li2O (as determined in the literature). Read More
