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Novel pseudo-delocalized anions for lithium battery electrolytes

Erlendur Jónsson (Institutionen för teknisk fysik, Kondenserade materiens fysik) ; M. Armand ; Patrik Johansson (Institutionen för teknisk fysik, Kondenserade materiens fysik)
Physical Chemistry Chemical Physics (1463-9076). Vol. 14 (2012), 17, p. 6021-6025.
[Artikel, refereegranskad vetenskaplig]

A novel anion concept of pseudo-delocalized anions, anions with distinct positive and negative charge regions, has been studied by a computer aided synthesis using DFT calculations. With the aim to find safer and better performing lithium salts for lithium battery electrolytes two factors have been evaluated: the cation-anion interaction strength via the dissociation reaction LiAn (sic) Li+ + An(-) and the anion oxidative stability via a vertical ionisation from anion to radical. Based on our computational results some of these anions have shown promise to perform well as lithium salts for modern lithium batteries and should be interesting synthetic targets for future research.

Nyckelord: anodic stability, basis-sets, density, salts, algorithm, exchange, acid

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Denna post skapades 2012-05-11. Senast ändrad 2014-12-09.
CPL Pubid: 157560


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