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High throughput selection of organic cathode materials.

Diego López-Carballeira1, Tomáš Polcar1

  • 1Department of Control Engineering, Faculty of Electrical Engineering, Czech Technical University in Prague, Prague, Czech Republic.

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|October 6, 2023
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Summary

Computational screening identified promising organic molecules for advanced batteries. This research accelerates the discovery of novel electrode materials, reducing experimental costs and time.

Keywords:
DFTcathode materialscomputational screeninglinear correlation

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Area of Science:

  • Materials Science
  • Electrochemistry
  • Computational Chemistry

Background:

  • Traditional inorganic battery materials face limitations in efficiency and cost.
  • Novel organic electrode materials offer a promising alternative for advanced battery designs.
  • Computational screening is crucial for identifying viable organic candidates efficiently.

Purpose of the Study:

  • To computationally screen a vast database of organic molecules for potential use as battery electrode materials.
  • To identify candidates with high electrochemical performance, including reduction potential and energy density.
  • To provide a curated list of promising organic molecules for experimental validation.

Main Methods:

  • Density Functional Theory (DFT) high-throughput computational screening of 86 million molecules from the PubChem database.
  • Analysis and classification of molecules based on predicted electrochemical properties.
  • Identification of top-performing candidates exceeding specific energy density and voltage thresholds.

Main Results:

  • 5,445 top-performing organic candidates were identified.
  • 2,306 candidates predicted to have a one-electron reduction potential > 4 V vs. Li/Li+.
  • 626 molecules predicted with one-electron energy densities > 800 Wh kg⁻¹; 69 with two-electron energy densities > 1300 Wh kg⁻¹.
  • Identified molecules belong to various families, including novel and established organic electrode material types, often featuring conjugated C-O, N-N, or N-C groups.

Conclusions:

  • The computational screening successfully identified a significant number of high-performance organic molecules for battery electrodes.
  • The study provides a valuable resource for researchers seeking new materials for efficient and affordable energy storage.
  • The findings pave the way for accelerated experimental development of next-generation organic batteries.