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

Journal of the American Chemical Society

Volumn 138, Issue 7, 2016, Pages 2374-2382

  Kim, Ki Chul ^a   Liu, Tianyuan ^b   Lee, Seung Woo ^b,c   Jang, Seung Soon ^a,c  

^a Georgia Institute of Technology   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^c GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTRIC BATTERIES; LITHIUM ALLOYS; LITHIUM COMPOUNDS; LITHIUM-ION BATTERIES; REDOX REACTIONS; SECONDARY BATTERIES; THERMODYNAMICS;

BINDING THERMODYNAMICS; CATHODIC ACTIVITY; CHARGE CAPACITIES; DISCHARGING PROCESS; ELECTRONWITHDRAWING; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FUNCTIONALIZATIONS; POSITIVE ELECTRODE MATERIALS FOR LITHIUM-ION BATTERIES;

LITHIUM;

1,4 BENZOQUINONE; 1,4 NAPHTHOQUINONE; 2 AMINOANTHRAQUINONE; 2,6 DIAMINOANTHRAQUINONE; ANTHRAQUINONE; ANTHRAQUINONE 2 CARBOXYLIC ACID; ANTHRAQUINONE 2,6 DICARBOXYLIC ACID; CARBONYL DERIVATIVE; CARBOXYLIC ACID; LITHIUM ION; QUINONE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING SITE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRODE; ELECTRON; OXIDATION REDUCTION POTENTIAL; SOLVATION; THERMODYNAMICS;

EID: 84959387387     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b13279     Document Type: Article

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