Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30
Artikel i vetenskaplig tidskrift, 2022

The electrolytes of the today omnipresent lithium-ion batteries (LIBs) have for more than 25 years been based upon 1 M LiPF6 in a 50:50 EC:DMC mixture-commonly known as LP30. The success of the basic design of the LP30 electrolyte, with many variations and additions made over the years, is unchallenged. Yet, some molecular level fundamentals of LP30 are surprisingly elusive: the structure of the first solvation shell of the Li+ cation is still a topic of current debate; the details of the dynamics are not fully understood; the interpretation of structural and dynamic properties is highly dependent on the analysis methods used; the contributions by different species to the ion transport and the energetics involved are not established. We here apply dynamic structure discovery analysis as implemented in CHAMPION to molecular dynamics simulation trajectories to bring new light on the structure and dynamics within LP30 and especially the (Li+) ion transport to rationalize further development of LIB electrolytes.

CHAMPION

lithium-ion battery

ionic conductivity

molecular dynamics

ion transport

Författare

Rasmus Andersson

Chalmers, Fysik, Materialfysik

Oleg Borodin

DEVCOM U.S. Army Combat Capabilities Development Command

Patrik Johansson

Chalmers, Fysik, Materialfysik

Journal of the Electrochemical Society

0013-4651 (ISSN) 1945-7111 (eISSN)

Vol. 169 10 100540

High energy lithium sulphur cells and batteries (HELIS)

Europeiska kommissionen (EU) (EC/H2020/666221), 2015-06-01 -- 2019-05-31.

Battery Interface Genome - Materials Acceleration Platform - BIG-MAP

Europeiska kommissionen (EU) (EC/H2020/957189), 2020-09-01 -- 2023-08-31.

Ämneskategorier

Oorganisk kemi

Fysikalisk kemi

Den kondenserade materiens fysik

Styrkeområden

Energi

DOI

10.1149/1945-7111/ac96af

Mer information

Senast uppdaterat

2023-10-25