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First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries.

The Li-binding thermodynamics and redox potentials of seven different quinone derivatives are investigated to determine their suitability as positive electrode materials for lithium-ion batteries. First, using density functional theory (DFT) calculations on the interactions between the quinone deriv...

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Published in:Journal of the American Chemical Society Vol. 138; no. 7; pp. 2374 - 2383
Main Authors: Ki Chul Kim, Tianyuan Liu, Seung Woo Lee, Seung Soon Jang
Format: Article
Published: American Chemical Society 2/24/2016
Subjects:
Quinone derivatives
Lithium-ion batteries
Density functional theory
Thermodynamics
Atoms
Cathodic protection
Online Access:View this record in EBSCOhost