Density functional theory calculations for the interaction of Li + cations and PF6- anions with nonaqueous electrolytes

Canadian Journal of Chemistry

Volumn 89, Issue 12, 2011, Pages 1525-1532

  Bhatt, Mahesh Datt ^a   Cho, Maenghyo ^a   Cho, Kyeongjae ^b  

^a Seoul National University   (South Korea)

^b The University of Texas at Dallas   (United States)

Author keywords

Density functional theory; Exothermic; Heat of formation; Oxidation; Solvents; Stability

Indexed keywords

CYCLIC CARBONATES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIETHYL CARBONATES; DIMETHYL CARBONATE; ETHYL METHYL CARBONATE; ETHYLENE CARBONATE; EXOTHERMIC; GASPHASE; HEAT OF FORMATION; HEXAFLUOROPHOSPHATES; LINEAR CARBONATES; LITHIUM-ION BATTERY; NON-AQUEOUS ELECTROLYTES; PROPYLENE CARBONATE; SOLVENT MOLECULES;

CARBONATES; CARBONATION; CATHODES; CONVERGENCE OF NUMERICAL METHODS; ELECTROLYTES; ETHYLENE; LITHIUM; LITHIUM COMPOUNDS; NEGATIVE IONS; OXIDATION; POSITIVE IONS; PROPYLENE; SOLVENTS; THERMOCHEMISTRY;

DENSITY FUNCTIONAL THEORY;

EID: 82955187996     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v11-131     Document Type: Article

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