Are Redox-Active Organic Small Molecules Applicable for High-Voltage (>4 V) Lithium-Ion Battery Cathodes?

Yuto Katsuyama, Hiroaki Kobayashi, Kazuyuki Iwase, Yoshiyuki Gambe, Itaru Honma

研究成果: Article査読

3 被引用数 (Scopus)


While organic batteries have attracted great attention due to their high theoretical capacities, high-voltage organic active materials (> 4 V vs Li/Li+) remain unexplored. Here, density functional theory calculations are combined with cyclic voltammetry measurements to investigate the electrochemistry of croconic acid (CA) for use as a lithium-ion battery cathode material in both dimethyl sulfoxide and γ-butyrolactone (GBL) electrolytes. DFT calculations demonstrate that CA dilitium salt (CA–Li2) has two enolate groups that undergo redox reactions above 4.0 V and a material-level theoretical energy density of 1949 Wh kg–1 for storing four lithium ions in GBL—exceeding the value of both conventional inorganic and known organic cathode materials. Cyclic-voltammetry measurements reveal a highly reversible redox reaction by the enolate group at ≈4 V in both electrolytes. Battery-performance tests of CA as lithium-ion battery cathode in GBL show two discharge voltage plateaus at 3.9 and 3.1 V, and a discharge capacity of 102.2 mAh g–1 with no capacity loss after five cycles. With the higher discharge voltages compared to the known, state-of-the-art organic small molecules, CA promises to be a prime cathode-material candidate for future high-energy-density lithium-ion organic batteries.

ジャーナルAdvanced Science
出版ステータスPublished - 2022 4月 25

ASJC Scopus subject areas

  • 医学(その他)
  • 化学工学(全般)
  • 材料科学(全般)
  • 生化学、遺伝学、分子生物学(その他)
  • 工学(全般)
  • 物理学および天文学(全般)


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