Accelerating Electrolyte Discovery for Energy Storage with High Throughput Screening

A screening scheme has been developed to down-select molecule candidates based on successive property evaluations obtained from high-throughput computations. Here we show the down-select results for ~1400 candidates for non-aqueous redox flow battery application.

Scientific Achievement

  • 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.
  • The screening approach has been applied to successfully down-select ~1400 candidates for non-aqueous redox flow battery.

Significance and Impact

  • Exploring the vast organic space for potential electrolyte candidates can be prohibitive. With the application of reliable computational screening techniques that we developed, tens of thousands of molecules can be screened for beyond Li-ion batteries as a promising alternative to the expensive experimentation to accelerate materials optimization.
  • In addition to assisting a more cost efficient discovery of electrolytes, the calculations will populate a database of molecules with derived structure-property relationships, providing invaluable insights and design guidelines for future high performance materials.

Research Details

Several properties of electrolyte candidates are evaluated using automated, robust, high-throughput calculations with a hierarchical screening scheme. As the pool of molecules pass through each tier, those that meet the selection metrics of that particular tier “permeate” down to the next tier for further selection. Thus, candidates are selectively removed as they go down each tier.


Work performed at Argonne National Laboratory (JCESR managing partner) and Lawrence Berkeley National Laboratory (JCESR partner) L. Cheng, R. S. Assary, X. Qu, A. Jain, S. P. Ong, N. N. Rajput, K. Persson, and L. A. Curtiss Journal of Physical Chemistry Letters 2015, 6, p283.

DOI: 10.1021/jz502319n

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