Research Highlights
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The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X‑ray Absorption Spectra
Molecular details of Mg ion solvation in a proven electrolyte explored with ab initio molecular dynamics Read More
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Pathways to Low-Cost Electrochemical Energy Storage: A Comparison of Aqueous and Nonaqueous Flow Batteries
First comprehensive determination of materials to system level performance and cost for nonaqueous and aqueous flow batteries for future and existing chemistries Read More
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Solubility and Mobility of Ionic Liquid-Derived Ferrocene in Carbonate Electrolytes for Non-Aqueous Redox Flow Batteries
A coupled experimental and computational study of the structure and mobility of ferrocene (Fc) and a derivitized Fc-based ionic compound (Fc1N112-TFSI, see figure for structure) reveals the differences at the molecular level that explain improved electrochemical behavior. Read More
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Redox Chemistry of Anthraquinone Derivatives Via Simulations
Simulations provided the contribution of functional groups toward better electrochemical properties and solubility of Anthraquinone (AQ) derivatives, a promising class of compounds for aqueous and non-aqueous redox flow applications. Read More
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Towards a Stable Organic Electrolyte for Li-O2 Batteries
The precise decomposition pathways of glyme solvents were identified. Read More
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Towards High-Performance Nonaqueous Redox Flow Electrolyte via Ionic Modification of Active Species
Material tailoring led to a significant increase in the solubility of the ferrocene redox material. NMR measurement was able to decode the solvation mechanism and explain the solubility increase of the tailored compound. A Li-graphite hybrid anode enabled the nonaqueous Li/organic cell design to produce decent cyclability at high redox material concentrations and deliver energy density of ~45 Wh/L. Read More
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Formation of Interfacial Layer and Long-Term Cyclability of Li-O2 Batteries
Identified key factors that affect the long term cycle life of Li-O2 batteries under full discharge/charge conditions. Read More
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The mechanisms of oxygen reduction and evolution reactions in nonaqueous lithium-oxygen batteries
Superoxide radical anions (O2•−) are intermediates formed in non-aqueous lithium-oxygen batteries, which are very reactive but have a very short lifetime. Using 5,5-dimethyl-pyrroline N-oxide as a spin trap, we stabilized these radicals and enabled direct verification of superoxide radicals by electron paramagnetic resonance (EPR). Read More
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Trace Water Catalyzes Lithium Peroxide Electrochemistry
Water at ppm levels catalyzes the conversion of lithium superoxide (LiO2) to lithium peroxide (Li2O2) by the reaction cycle shown. Because water is not consumed in the cycle, trace amounts leverage large effects. Read More
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Realizing the Electrolyte Genome
JCESR is building a highly sophisticated infrastructure for high-throughput evaluation of molecular properties. This involves coupling ab initio DFT methods with rapid classic molecular dynamics, calculations of redox potentials, and solvation structure while more detailed reactivity studies are carried out. Candidates that meet performance metrics for different types of battery applications (redox-flow, Li-air, Li-sulfur and multivalent) are prioritized for synthesis and testing. Read More
Latest Updates
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JCESR Concludes Decade-Long Mission, Leaves Lasting Impact on Battery Science
The official end of the Joint Center for Energy Storage Research (JCESR) innovation hub occurred in June 2023 after more than a decade of research and development dedicated to one of humanity’s most pressing challenges: the development of a better battery to help usher in… Read More
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You’re Invited - JCESR and Beyond: Translating the Basic Science of Batteries
Please join us at Argonne National Laboratory on Tuesday, April 4, 2023 for JCESR and Beyond: Translating the Basic Science of Batteries. Registration is now open. This in-person event will celebrate 10 years of research from the Joint Center… Read More
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A Message from JCESR: In Memory of George Crabtree
It is with heavy hearts that we say goodbye to George Crabtree, a Senior Scientist and Distinguished Fellow at Argonne National Laboratory, and Director of the Joint Center for Energy Storage Research (JCESR), who passed away unexpectedly on January 23. Dr. Read More
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Cyanopyridines As Extremely Low-Reduction-Potential Anolytes for Nonaqueous Redox Flow Batteries
Discovery of a cyanophenylpyridine derivative with a very low reduction potential and good stability during cycling. Read More
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Characterizing Redoxmer – Electrode Kinetics Using a SECM-Based Spot Analysis Method
Identified asymmetries in electron transfer (ET) kinetics between the reduction and oxidation of ferrocene-based redoxmers by measuring the ET rate constants (kf/kb) as a function of electrode potential. Read More
