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SUMMARY:Accessing polyanionic redox in high voltage Li-rich thiophosphates
  - Dr Pezhman Zarabadi-Poor (University of Oxford)
DTSTART;VALUE=DATE-TIME:20220610T140000
DTEND;VALUE=DATE-TIME:20220610T150000
UID:https://talks.ox.ac.uk/talks/id/58627ac1-acef-4eca-8b75-3a16001a7363/
DESCRIPTION:In the search for novel cathodes for lithium-ion batteries\, L
 i-rich sulphides are attracting increasing interest due to the possibility
  of multielectron redox chemistry. However\, despite the success of polyox
 yanion cathodes such as LiFePO4\, their thiophosphate counterparts are lar
 gely unexplored\, and the understanding of their redox processes remains i
 ncomplete. Here\, we investigate the Li-rich thiophosphate Li2FeP2S6 which
  exhibits the highest voltage (3V) for a sulphide\, but shows limited lith
 ium extraction due to phase instability at high states of charge. Isostruc
 tural transition metal (TM) substitutions are explored by ab initio simula
 tions accelerated by machine learning techniques\, identifying a previousl
 y unknown Mn-substituted compound\, Li2Fe0.8Mn0.2P2S6\, which exhibits hig
 her capacity than the pure Fe system. HAXPES and molecular dynamics simula
 tions indicate that Mn incorporation activates S-S dimerization and polyan
 ionic redox beyond the TM redox capacity with no evidence of TM migration.
 \n\nThis study widens the possibilities to explore new thiophosphate struc
 tures as lithium-ion cathode materials.\nSpeakers:\nDr Pezhman Zarabadi-Po
 or (University of Oxford)
LOCATION:21 Banbury Road Lecture Theatre and livestream:  https://ox.cloud
 .panopto.eu/Panopto/Pages/Viewer.aspx?id=5db6d881-013b-494e-9c14-aeac00914
 a78 
TZID:Europe/London
URL:https://talks.ox.ac.uk/talks/id/58627ac1-acef-4eca-8b75-3a16001a7363/
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DESCRIPTION:Talk:Accessing polyanionic redox in high voltage Li-rich thiop
 hosphates - Dr Pezhman Zarabadi-Poor (University of Oxford)
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