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SUMMARY:Unlocking the Potential of Lithium Thiophosphate: Atomistic Insigh
 ts on its Surface Reactivity - Dr Hanna Tuerk
DTSTART:20241118T140000Z
DTEND:20241118T143000Z
UID:TALK224533@talks.cam.ac.uk
CONTACT:Dr Fabian Berger
DESCRIPTION:Lithium thiophosphate (LPS) emerges as a promising solid elect
 rolyte for\nthe next-generation of lithium ion batteries. However\, the hi
 gh reactivity of\nLPS with common contaminants such as atmospheric water\,
  solvents used for\npreparation\, and common electrode materials hinders c
 ommercialization of the\ncells. The unknown structure\, morphology\, and c
 hemical behavior of LPS’s\nsurface prevents strategic solutions to this 
 problem.\nHere\, we employ a machine learning interatomic potential to gai
 n fundamental\,\natomistic understanding on the mechanical and chemical pr
 operties of an LPS\nsurface in contact with water. Our focus lies first on
  the identification of relevant\nsurface complexions formed by surface rec
 onstructions\, which  differ greatly in\nproperties from the bulk and defi
 ne the form of the reactive sites. Metadynamics\nand nudged-elastic band s
 imulations then reveal the complex reactivity of the\nLPS surface with wat
 er. This allows us to identify the surface moteties that\nplay a relevant 
 role in the material’s degradation.
LOCATION:https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT0
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