Materials Project
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Promising Directions and the Tools to Get Us There
At the halfway point in our five-year charter, we have narrowed our research directions within the three promising energy storage concepts we are pursuing: multivalent intercalation, chemical transformation, non-aqueous redox flow. In converging these directions to proof-of-concept prototypes, we make extensive use of JCESR’s distinguishing tools. Read More
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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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Probing migration of magnesium cations in spinel oxides
Measurements of 25Mg variable temperature solid-state nuclear magnetic resonance (VT ss-NMR), and muon spin relaxation (μSR) in 3 spinel oxides reveal experimental magnesium hoping barriers as low as ∼0.6 eV, in agreement with independent density functional theory (DFT) predictions. Read More
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Designing Membranes for Aqueous Alkaline Flow Batteries from Polymers of Intrinsic Microporosity
The incorporation of amidoxime units along the rigid backbone of a polymer of intrinsic microporosity to make them aqueous-compatible (AquaPIMs) allows for exceptional conductivity and stability in harsh alkaline environments while blocking a variety of active materials. Read More
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Reversible Electrochemical Interface of Mg Metal and a Conventional Electrolyte Enabled by Intermediate Adsorption
A detailed description of the complex charge-transfer process at a Mg/electrolyte interface is provided where an additional adsorption process, during Mg plating, is confirmed to be a key step. Read More
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Coupled Cation-Anion Dynamics Enhances Cation Mobility in Room Temperature Superionic Solid-State Electrolytes
Our work reveals facile [PX4]3- anion rotation in superionic Na11Sn2PS12 and Na11Sn2PSe12, and greatly hindered [SbS4]3- rotational dynamics in their less conductive analogue, Na11Sn2SbS12. Along with introducing dynamic frustration in the energy landscape, the fluctuation caused by [PX4]3- anion rotation is firmly proved to couple … Read More
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The Effect of Added Salt on the Size of Polymer Chains in Electrolytic Mixtures
The effect of salt concentration on the molecular conformation of a polymer was determined by small angle neutron scattering. Read More
