MSE 2016 - Full Program

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First principles structure prediction and NMR study of lithium/sodium ion batteries anodes

Thursday (29.09.2016)
10:00 - 10:15
Part of:
Session Chair

Session E04.1: Energy materials and advanced ceramics
Belongs to:
Symposium E04: Atomistic to Mesoscale Modelling and Characterization of Materials for Energy Applications

Alloy materials have received recent attention in the context of high-capacity and high-rate anodes for lithium and sodium-ion batteries. Here, we will present a first principles structure prediction study combined with NMR and molecular dynamics calculations which give us in- sights into the lithiation/sodiation process of phosphorus and tin anodes. We report a variety of new stable and metastable phases found by the ab initio random structure searching (AIRSS) and atomic species swapping methods, which help us to elucidate experimental observations. We identify that specific ranges in the calculated chemical shifts can be associated with specific ionic arrangements, results which play an important role in the interpretation of in operando NMR spectroscopy experiments. Since the lithium-phosphides are found to be insulating even at high lithium concentrations we show that Li-P-doped phases with aluminium have electronic states at the Fermi level suggesting that using aluminium as a dopant can improve the electrochemical performance of P anodes.

Dipl.-Ing. Martin Mayo
University of Cambridge
Additional Authors:
  • Kent J. Griffith
    University of Cambridge
  • Prof. Chris J. Pickard
    University of Cambridge
  • Prof. Clare P. Grey
    University of Cambridge