A theoretical analysis of the reduction and lithiation of pillar[6]quinone

Tomoki Hirohata,Susumu Kawauchi,Ikuyoshi Tomita,Shinsuke Inagi

Journal of Electroanalytical Chemistry（2023）

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摘要

•The reduction and lithiation of pillar[6]quinone were examined using DFT calculations.•The calculated lithiation potential trend corresponded to the voltammogram waveform.•Intermolecular lithium coordination of pillar[6]quinone was indicated.

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关键词

Pillar[6]quinone,Redox-active material,Density functional theory calculation,Electrochemical property,Lithiation mechanism

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