Electrolyte Genome
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The Electrolyte Genome Project
Traditional chemistry relies on intuition and experience to select a few materials that might work well for new electrolytes. The Electrolyte Genome streamlines this process by evaluating thousands of materials by simulation on the computer and choosing the most promising few for synthesis in the laboratory. Read More
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Redox Mediators that Promote Three-Dimensional Growth of Li2S on Carbon Current Collectors in Lithium-Sulfur Batteries
Developed, from computation and experiment, redox mediators that allow 3-D growth of Li2S on carbon current collectors for greater capacity utilization in Li-S batteries Read More
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SC15 High Performance Computing (HPC) Transforms Batteries
A new breakthrough battery—one that has significantly higher energy, lasts longer, and is cheaper and safer—will likely be impossible without a new material discovery. Kristin Persson and other JCESR scientists at Lawrence Berkeley National Laboratory are taking some of the guesswork out of the discovery process with the Electrolyte Genome Project. Read More
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Electrolyte Genome Reveals New Instability Mechanism in Mg Electrolytes
imulations of a matrix of Mg salt and solvent combinations revealed a strong tendency to ion pair formation. Close association of the salt anion and cation within the first solvation shell, even at modest concentrations. Read More
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Accelerating Electrolyte Discovery for Energy Storage with High Throughput Screening
We have developed a strategy to down-select a pool of candidates based on successive property evaluations and to eliminate unpromising candidates at an early stage. 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
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EDL: Discovering Electrochemistry at Atomic and Molecular Levels
Established in situ Electrochemical Discovery Lab (EDL) for systematic studies of wet and dry interfaces for materials-by-design and electrolytes-by-design at atomic and molecular levels Read More
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Toward the Development of a High-VoltageMg Cathode Using a Chromium Sulfide Host
The electrochemical behavior of MgM2S4 (M = Ti, Cr) thiospinels was investigated experimentally and their redox activity was understood through analysis of the computed electronic density of states. Read More
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Understanding and enhancing ion transport in a systematic series of polyacetal electrolytes
Polyacetal electrolytes can electrochemically outperform the well-established poly(ethylene oxide) systems used in Li-ion batteries. In this work, we employ a suite of experimental and theoretical techniques to reveal the underlying molecular interactions between cations, anions and the polyacetal host that lead to improved electrochemical efficacy. Read More
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A Comparative Study of Organic Radical Cation Stability and Coulombic Efficiency for Nonaqueous Redox Flow Battery Applications
The charged forms of high oxidation potential posolytes exhibited either self-discharge or a combination of self-discharge and molecular degradation, limiting CE and/or cycle lifetime in the galvanostatic cycling, presenting a challenge of utilizing high potential compounds in nonaqueous RFBs. Read More
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Employing the Dynamics of the Electrochemical Interface at Aqueous Zinc-Ion Battery Cathode
This report illustrates how dissolution, once seen as a fundamental drawback for MnO2 cathodes, can fortify capacity in AZIBs and provides guidance for expanding this concept and developing other systems that can reversibly deposit and dissolve the active material in a dynamic manner. Read More
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Understanding of electrolyte solution chemistry and interface electrochemistry of divalent metal batteries
This review discusses the design of electrolytes that involve different solvation structures related, in particular, the choice of anionic species. It focuses on the dynamic interplay of these electrolytes with interfaces as well as the electrochemistry of divalent metal anodes. Read More
