Tailored Design of Electrochemically Degradable Anthraquinone Functionality toward Organic Cathodes.

anthraquinone density functional theory functionality organic cathode redox property structural degradation

Journal

ACS applied materials & interfaces
ISSN: 1944-8252
Titre abrégé: ACS Appl Mater Interfaces
Pays: United States
ID NLM: 101504991

Informations de publication

Date de publication:
04 Aug 2021
Historique:
pubmed: 22 7 2021
medline: 22 7 2021
entrez: 21 7 2021
Statut: ppublish

Résumé

In efforts to design organic cathode materials for rechargeable batteries, a fundamental understanding of the redox properties of diverse non-carbon-based functionalities incorporated into 9,10-anthraquinone is lacking despite their potential impact. Herein, a preliminary investigation of the potential of anthraquinones with halogenated nitrogen-based functionalities reveals that the Li-triggered structural collapse observed in the early stage of discharging can be ascribed to the preference toward the strong Lewis acid-base interaction of N-Li-X (X = F or Cl) over the repulsive interaction of the electron-rich N-X bond. A further study of three solutions (

Identifiants

pubmed: 34288644
doi: 10.1021/acsami.1c08167
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

35729-35738

Auteurs

Chae Young Go (CY)

Computational Materials Design Laboratory, Division of Chemical Engineering, Konkuk University, Seoul 05029, The Republic of Korea.

Seung Soon Jang (SS)

Computational NanoBio Technology Laboratory, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.

Ki Chul Kim (KC)

Computational Materials Design Laboratory, Division of Chemical Engineering, Konkuk University, Seoul 05029, The Republic of Korea.

Classifications MeSH