CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

Ab initio modelling of alkali-ion battery electrolyte properties

Erlendur Jónsson (Institutionen för teknisk fysik, Kondenserade materiens fysik)
Göteborg : Chalmers University of Technology, 2014. ISBN: 978-91-7385-971-4.

Lithium-ion batteries are omnipresent in modern electronics. They can be found in laptops, mobile phones and electric vehicles. However, there is room for both improvement, as the thermal instability of the dominant lithium salt used in batteries today, LiPF6, causes safety concerns, and more fundamental changes, as there is a limited amount of lithium available – resulting in sodium-ion batteries being a nascent field of study.

This thesis looks in detail at some underlying fundamental features affecting properties of electrolytes of both lithium-ion and sodium-ion batteries. These properties include the oxidative stability of the anions of the lithium and sodium salts (important for voltage and safety); the cation-anion interaction strength (important for conductivity); the solvation of the lithium and sodium cations in the common carbonate solvents (important for conductivity and the (de-)solvation at the anodes/cathodes); and the thermal stability of the anions and the possible decomposition reactions (important for safety).

The properties are mainly studied for a number of both novel and well established anions. Some of the novel anions involve completely new concepts for anion design for alkali-ion battery electrolytes.

The systems are studied with a number of ab initio methods, most based on density functional theory (DFT). These include high level calculations of benchmark quality. The applicability of DFT and the selection of DFT functionals is also studied. Novel calculation strategies were employed to understand thermal decomposition.

Nyckelord: Batteries, electrolytes, lithium salts, sodium salts, anions, ab initio, DFT

Den här publikationen ingår i följande styrkeområden:

Läs mer om Chalmers styrkeområden  

Denna post skapades 2014-01-18. Senast ändrad 2014-11-24.
CPL Pubid: 192854


Läs direkt!

Lokal fulltext (fritt tillgänglig)

Institutioner (Chalmers)

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



Chalmers infrastruktur

C3SE/SNIC (Chalmers Centre for Computational Science and Engineering)

Relaterade publikationer

Inkluderade delarbeten:

Novel Lithium Imides; Effects of -F, -CF(3), and -C N Substituents on Lithium Battery Salt Stability and Dissociation

Novel pseudo-delocalized anions for lithium battery electrolytes

Modern battery electrolytes: Ion-ion interactions in Li+/Na+ conductors from DFT calculations


Datum: 2014-02-21
Tid: 13:15
Lokal: Kollektorn, MC2, Kemivägen 9, Chalmers University of Technology
Opponent: Frank Jensen, Associate Professor, Department of Chemistry, Aarhus University, Denmark

Ingår i serie

Doktorsavhandlingar vid Chalmers tekniska högskola. Ny serie 0346-718X