Rational Design of High-Performance Li2S Cathodes

Using ab initio simulations, poly(vinylpyrrolidone) (PVP) binder was found to possess strong affinity for both Li2S and lithium polysulfides. This bifunctional binder not only helps to form a uniform dispersion of active material and carbon in the electrode slurry, but also minimizes the loss of polysulfides into the electrolyte during cycling.

Scientific Achievement

Achieved record performance in Li2S cathodes by using ab initio simulations to guide our rational selection of effective bifunctional binders.

Significance and Impact

Rational materials design could lead to low-cost and high-performance Li2S cathodes that can be paired with safer, lithium metal-free anodes for use in emerging applications such as vehicle electrification and grid-scale energy storage.

Research Details

  • A rational approach was taken by first using ab initio simulations to elucidate the poorly-understood interaction between Li2S and various functional groups found in macromolecular binders.
  • Poly(vinylpyrrolidone) (PVP) was then selected as a promising bifunctional binder which exhibits strong affinity with both Li2S and lithium polysulfides.
  • Using PVP as a binder for Li2S cathodes, we demonstrate unprecedented stable cycling performance over prolonged 500 charge/discharge cycles.

Work was performed at SLAC National Accelerator Laboratory (JCESR partner). Z. W. Seh, Q. Zhang, W. Li, G. Zheng, H. Yao, Y. Cui, Chem. Sci. 2013.

DOI: 10.1039/c3sc51476e.

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