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Prof. Dr. Ralf Steudel and Dr. Yana Steudel Polysulfide Chemistry in Sodium–Sulfur Batteries and Related Systems— A Computational Study by G3X(MP2) and PCM Calculations Chemistry - A European Journal 19

Version of Record online: 16 JAN 2013 | DOI: 10.1002/chem.201203397

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Small radicals rather than large dianions: In contrast to common belief, the sodium polysulfide melt at the operational temperature of sodium–sulfur (NAS) battery (see figure) contains mainly radical monoanions equation image, small dianions, and ion pairs, such as equation image and equation image (n=2 and 3), because large dianions equation image (n>4) are thermally unstable at this temperature. A rich chemistry of redox, dissociation, disproportionation, and sulfurization reactions takes place on charging and discharging of such batteries, presently tested on a large scale for power storage and load leveling.

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