2023
DOI: 10.1021/acsami.3c08481
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Stable Hexaazatrinaphthalene-Based Planar Polymer Cathode Material for Organic Lithium-Ion Batteries

Zhonghui Sun,
Hongyan Yao,
Jiabin Li
et al.
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Cited by 5 publications
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“…The molecular electrostatic potential (MESP) values on the van der Waals surface of PDABQ can be graphically illustrated with a color scale, where the positively charged regions are represented in red and the negatively charged regions in blue, providing a visual representation of the electrostatic characteristics of the molecule. According to the MESP mapping, the sites (CO) with the most negative MESP values have the lowest electrostatic potential, thus rendering the CO groups as the optimal sites for lithium storage with high redox activity . Based on the aforementioned results (Figure e), a proposed lithium storage mechanism for the PDABQ cathode has been developed.…”
Section: Resultsmentioning
confidence: 99%
“…The molecular electrostatic potential (MESP) values on the van der Waals surface of PDABQ can be graphically illustrated with a color scale, where the positively charged regions are represented in red and the negatively charged regions in blue, providing a visual representation of the electrostatic characteristics of the molecule. According to the MESP mapping, the sites (CO) with the most negative MESP values have the lowest electrostatic potential, thus rendering the CO groups as the optimal sites for lithium storage with high redox activity . Based on the aforementioned results (Figure e), a proposed lithium storage mechanism for the PDABQ cathode has been developed.…”
Section: Resultsmentioning
confidence: 99%