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

ABSTRACT: 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-vol

SUBMITTER: Katsuyama Y 

PROVIDER: S-EPMC9036039 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature