Insight into behaviors and properties of AMO2 (A = Na and Li; M = Mn, Fe, Co, Ni, and Ni1/3Co1/3Mn1/3) cathode materials: A DFT evaluation

Insight into behaviors and properties of AMO2 (A = Na and Li; M = Mn, Fe, Co, Ni, and Ni1/3Co1/3Mn1/3) cathode materials: A DFT evaluation

Density functional theory (DFT), utilizing GGA(+U), is used to theoretically investigate and compare two important families of layered oxide cathode materials for lithium and sodium -ion batteries namely, Li/NaCoO2, Li/NaMnO2, Li/NaNiO2, Li/NaFeO2, and Li/NaMn1/3Co1/3Ni1/3O2 (NCM111). Material chara...

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Bibliographic Details
Main Authors: Hatef Yousefi-Mashhour, Samin Hassani, Massoud Momeni, Mohammad Mahdi Kalantarian, Afshin Namiranian
Format: Article
Language:English
Published: Elsevier 2024-01-01
Series:Results in Chemistry
Subjects:
Lithium/Sodium -ion battery
Cathode materials
Layered oxides
Structural properties
Density functional theory
Online Access:http://www.sciencedirect.com/science/article/pii/S2211715624000444

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http://www.sciencedirect.com/science/article/pii/S2211715624000444

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