Materials Project
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Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on ab initio Calculations
A high-throughput strategy to systematically screen multivalent cathode materials based on comprehensive computational first-principles property evaluations has been developed and has been used to identify Mn2O4 as a feasible host candidate, with Ca2+ and possibly Mg2+ as mobile cations Read More
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Screening of Novel Multivalent Cathodes
Developed strategies and software infrastructure for generation and design of multivalent intercalation candidates 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
