Experimental and first-principles thermodynamic study of the formation and effects of vacancies in layered lithium nickel cobalt oxides

Chemistry of Materials

Volumn 23, Issue 24, 2011, Pages 5388-5397

  Kim, Yongseon ^a,b   Kim, Doyu ^b   Kang, Shinhoo ^a  

^a Seoul National University   (South Korea)

^b Samsung SDI   (South Korea)

Author keywords

cathode materials; DFT calculations; Lithium ion batteries; molecular orbital method; phase diagrams

Indexed keywords

CALCULATION METHODS; CATHODE MATERIALS; CHEMICAL MECHANISM; DFT CALCULATION; EFFECT OF OXYGEN; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; HIGH-TEMPERATURE PROCESSING; IMPERFECT STRUCTURES; IONIC BONDING; LITHIUM ION BATTERIES; LITHIUM NICKEL OXIDE; LITHIUM VACANCY; MOLECULAR ORBITAL METHOD; NI IONS; NICKEL COBALT OXIDES; PROCESSING CONDITION; STABLE CONFIGURATION; STRUCTURAL INSTABILITY; STRUCTURAL STABILITIES; THERMODYNAMIC STUDIES; VACANCY FORMATION;

CALCULATIONS; CATHODES; CHEMICAL ANALYSIS; COBALT; CRYSTAL STRUCTURE; CRYSTALS; DENSITY FUNCTIONAL THEORY; LITHIUM ALLOYS; LITHIUM COMPOUNDS; MOLECULAR ORBITALS; NICKEL OXIDE; OXYGEN; PHASE DIAGRAMS; THERMODYNAMIC STABILITY; VACANCIES;

LITHIUM;

EID: 84055190118     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/cm202415x     Document Type: Article

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