Latest Updates
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Miscible Polymer Electrolyte Blends
This work opens the door to blending different polymers to create optimal electrolytes in a manner that is similar to that used to optimize liquid electrolytes in lithium-ion batteries. Read More
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Miscible Polymer Electrolyte Blends
This work opens the door to blending different polymers to create optimal electrolytes in a manner that is similar to that used to optimize liquid electrolytes in lithium-ion batteries. Read More
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Salt nanoconfinement in zirconium-based metal organic frameworks leads to pore-size and loading-dependent ionic conductivity enhancement
The nanoscale confinement of [NEt4][TFSI] in three isostructural MOFs enhanced the conductivity of composites relative to neat [NEt4][TFSI] by up to a factor of 50. The conductivity increases with the increase in pore size and maximum conductivity was achieved with a salt loading slightly less than that required for complete filling of the MOF pores. Read More
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Solution-mediated reduction pathway enables Li–S cells to operate at lean electrolyte conditions
A solution-mediated reaction mechanism is proposed and confirmed for Li-S redox reactions through electrochemical and operando X-ray absorption spectroscopy characterization. Read More
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Prediction of Molecular Structures and Electron Affinities of Metal-Solvent Complexes
Simulated molecular structures and the reductive stabilities of many monovalent and divalent metal ion complexes with organic solvents. Read More
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Intercalation of Mg into a Few-Layer Phyllomanganate in Non-aqueous Electrolytes at Room Temperature
Nanocrystals of a few-layer manganese oxide are shown to have considerable electrochemical activity toward Mg2+ intercalation even at room temperature, where they delivered ~190 mAh/g in full Mg metal batteries. Read More
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Mechanistic Insights in Quinone-Based Zinc Batteries with Nonaqueous Electrolytes
Three quinone-based organic electrodes were tested in nonaqueous Zn-batteries using different salts and solvents. Mechanistic studies on the electrode kinetics were then performed. Read More
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Design Principles of Single Atoms on Carbons for Lithium–Sulfur Batteries
We summarize the latest strategies for single atoms (SAs) supported on carbons for the application of Li-S batteries, including cathode, modified separator, and Li metal anode. The future directions of SAs in Li-S batteries are proposed. Read More
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Quantum-Chemically Informed Machine Learning for Fast and Accurate Prediction of Energies of Large Molecules
This work has demonstrated that quantum chemically informed machine learning can be used to successfully predict energies of large organic molecules with sizes beyond those in the training set at a much lower cost in computer time. Read More
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Unprotected terminal acetylenes form covalent bonding contacts with metal electrode surfaces
Unprotected acetylene groups were found to form a simple new electrode-anchor pair (silver-acetylene) for forming robust, low resistance contacts for mediating or controlling molecule-electrode interactions. Read More
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Energy storage emerging: A perspective from the Joint Center for Energy Storage Research
As part of the National Academy of Sciences colloquium, “Status and Challenges in Decarbonizing our Energy Landscape,” the Joint Center for Energy Storage Research leadership published this perspective on energy storage solutions that are emerging and how many solutions are needed to fulfill the varied application needs today and in the future. Read More
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Incorporating Electronic Information into ML PESs via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations
DFT is a primary tool for studying the electronic properties of materials. DFT’s description can be simplified to be based on elementary electronic features of the material’s atoms. We use ML to model this description. This is a novel way to incorporate electronic information, e.g. polarization, into ML potential energy surface (PES) approximations. Read More
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JCESR lays foundation for safer, longer-lasting batteries
This article was authored by Anna Marie Tomczyk and first published by Argonne National Laboratory. Electricity storage in batteries is in ever increasing demand for smartphones, laptops, cars and the power grid. Solid-state batteries are among the most promising… Read More
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Conversion of Co Nanoparticles to CoS in MOF-Derived Porous Carbon During Cycling Facilitates Na2S Reactivity in a Na-S battery
A MOF-derived Co nanoparticle-embedded nitrogen-doped porous carbon (CoNC) was utilized as a catalytic sulfur cathode host for Na-S battery. Postmortem characterization suggests that Co nanoparticles convert to CoS during cycling, and CoS is responsible for catalytic activity on sulfur. Read More
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Targeting Superionic Conductivity by Turning on Anion Rotation at Room Temperature in Fast Ion Conductors
Using the maximum entropy method and AIMD calculations, we demonstrate that both the high-temperature phase, b-Li3PS4, and its room temperature Li-stuffed counterpart, Li3.25Si0.25P0.75S4 exhibit anion rotation which increases Li-cation diffusivity. Read More
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Origin of Unusual Acidity and Li+ Diffusivity in a Series of Water-in-Salt Electrolytes
The origin of strong acidity and explanation of ion diffusion along nanometric channels were uncovered in an important family of LiTFSI/H2O water-in-salt electrolytes (WiSEs). Read More
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Oxyfluorides with new structural phenomena and anion dynamics
The compound families (i) (Rb/NH4/Tl)MoO2F3, (ii) K5[Mo3O4F9]·3H2O, K5[Mo3O4F9]·2H2O, K16[Mo3O4F9]2[TiF6]3·2H2O, and (iii) Δ,Λ-[Cu(bpy)2(H2O)]2[(Ti/Zr/Hf)F6]2 were synthesized by hydro(solvo)thermal methods, and their atomic structures were solved with single-crystal X-ray diffraction and solid-state 19F NMR spectroscopy. These materials exhibit unique features such as (i) periodic tendril perversion (a reversal in helical chirality) along a 1D chain, (ii) metal–metal bonded heteroanionic clusters, or (iii) noncentrosymmetric crystallization of racemic mixtures. Read More
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Defect-Induced Anisotropic Surface Reactivity and Ion Transfer Processes of Anatase Nanoparticles
The role of vacancy defects in charge transfer and interfacial reaction processes were unveiled for anatase TiO2 nanoparticle surfaces using multimodal analysis with lithium bis(trifluoromethanesulfonyl)imde (Li-TFSI) as a probing molecule. Read More
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Impact of anion shape on Li+ solvation and on transport properties for lithium-air batteries: a molecular dynamics study
MD simulations show that the ionic dynamics of electrolyte solutions can be similar even though the Li+ solvation in each solution is different. Read More
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Accelerating the Discovery of Energy Storage Materials via AI-guided Computational Framework
An AI-guided quantum mechanical simulation framework was developed to identify homobenzylic ethers (HBEs) of desired oxidation potentials with 5-fold efficiency improvement over a brute force approach. Read More