Polysulfide chemistry in sodium-sulfur batteries and related systems - A computational study by G3X(MP2) and PCM calculations

Chemistry - A European Journal

Volumn 19, Issue 9, 2013, Pages 3162-3176

  Steudel, Ralf ^a   Steudel, Yana ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

density functional calculations; ion pairs; polysulfides; radicals; thermodynamics

Indexed keywords

COMPUTATIONAL STUDIES; DIANIONS; DISPROPORTIONATIONS; ELECTROCHEMICAL REDUCTIONS; ELEMENTAL SULFUR; GASPHASE; GIBBS REACTIONS; HIGH CONCENTRATION; ION PAIRS; LIQUID MIXTURE; LOAD LEVELING; MONOANIONS; NAS BATTERY; NEUTRAL SPECIES; OPERATING TEMPERATURE; OPERATIONAL TEMPERATURE; PCM CALCULATIONS; POLARIZABLE CONTINUUM MODEL; POLARIZABLE CONTINUUMS; POWER STORAGE; RADICAL ANIONS; RADICAL IONS; RADICALS; REACTION ENTHALPIES; REACTION SEQUENCES; RECOMBINATION REACTIONS; REDUCTION PRODUCTS; RELATED SYSTEMS; REVERSE REACTIONS; REVERSIBLE REDUCTION; SODIUM-SULFUR BATTERIES; SULFUR ATOMS; SULFURIZATION REACTIONS; THERMALLY UNSTABLE; THERMODYNAMIC DATA;

COMPUTATIONAL CHEMISTRY; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTROLYTIC REDUCTION; ISOMERIZATION; LIQUID METALS; NEGATIVE IONS; POLYSULFIDES; REDOX REACTIONS; SULFUR; THERMODYNAMICS;

CHARGING (BATTERIES);

EID: 84874079307     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201203397     Document Type: Article

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