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Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study

Erlendur Jónsson (Institutionen för teknisk fysik, Kondenserade materiens fysik) ; Patrik Johansson (Institutionen för teknisk fysik, Kondenserade materiens fysik)
Physical Chemistry Chemical Physics (1463-9076). Vol. 17 (2015), 5, p. 3697-3703.
[Artikel, refereegranskad vetenskaplig]

The electrochemical stability vs. oxidation is a crucial property of anions in order to be suitable as components in lithium-ion batteries. Here the applicability of a number of computational approaches and methods to assess this property, employing a wide selection of DFT functionals, has been studied using the CCSD(T)/CBS method as the reference. In all, the vertical anion oxidation potential, Delta E-v, is a fair way to calculate the stability vs. oxidation, however, a functional of at least hybrid quality is recommended. In addition, the chemical hardness, eta, is identified as a novel approach to calculate the stability vs. oxidation.

Denna post skapades 2015-02-23. Senast ändrad 2015-02-27.
CPL Pubid: 213022


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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kondenserade materiens fysik (1900-2015)


Fysikalisk kemi

Chalmers infrastruktur