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Insights into the modulation mechanisms of multiple active sites in a conjugated small molecule towards organic cathode capacity from first-principles

Inorg. Chem. Front., 2024, Advance Article
DOI: 10.1039/D4QI00547C, Research Article
Zhaopeng Sun, Hao Tian, Meng Zhang, Yi Zhang, Zhiping Li, Weiwei Huang
The modulation mechanisms of Na+ within the redox-active sites of the two-dimensional conjugated organic small-molecule 3BQ, and their impact on the initial capacity of a 3BQ cathode for Na-ion batteries, were investigated using first-principles calculations.
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