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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Understanding fluorine-free electrolytes via small-angle X-ray scattering
We compare the solvation phenomenon of sodium tetraphenylborate (NaBPh4) salt dissolved in organic solvents of propylene carbonate (PC), 1,2-dimethoxyethane (DME), acetonitrile (ACN) and tetrahydrofuran (THF) by SAXS/WAXS measurement and MD simulation. Read More
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Navigating the Minefield of Battery Literature
This is an invited perspective aiming to help researchers new to the field of battery research to circumvent certain recurring misconceptions and inaccuracies in the current battery literature. It covers the electrolyte ideality and practical situation in batteries, the difficulty in accurately determining ion transference … Read More
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Quantifying Lithium Ion Exchange in Solid Electrolyte Interphase (SEI) on Graphite Anode Surfaces
By using Li isotopic labelling of SEIs and electrolytes followed by time-of-flight secondary-ion mass spectroscopy and solid-state NMR analyses, we found that the majority of Li+ “immobilized” in the chemical ingredients were exchanged after 1 SEI formation cycle. Ion exchange by diffusion based on concentration … Read More
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A Sobering Examination of the Feasibility of Aqueous Aluminum Batteries
We revealed the first compelling evidence for a dynamic octahedral solvation structure around Al3+ dominated by labile water and OH-, without Al-OTf contact ion pairs, at high salt concentrations. High proton activity is observed in transport and electrochemical measurements which relates well with the proposed … Read More
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Ion Migration Mechanisms in the Sodium Sulfide Solid Electrolyte Na3-xSb1-xWxS4
The atomic-scale mechanisms that underlie the exceptionally high ionic conductivity of Na3-xSb1-xWxS4 are elucidated. The conductivity is well explained by a combination of vacancy-related effects and a strong overlap of cation vibrational modes with anion librations. Read More
