Multivalent battery materials design and discovery


Figure: (a) Phase diagram of Mg intercalation in V2O5, (b) Mg intercalated in V2O5 (a multivalent cathode material), (c) steps of Mg desolvation/plating from the liquid electrolyte to the Mg-metal anode.

Electrical energy storage is a key technology for a clean energy economy but currently requires significant improvement in energy density beyond the capabilities of traditional Li-ion batteries. Multivalent ion batteries offer an exciting alternative in terms of the amount of energy that can be delivered, safety, manufacturing and disposal costs, and limited environmental impact. As part of JCESR, The Ceder Group is working to advance the development of novel high energy density multivalent ion (Mg, Zn and Ca) batteries by leveraging high-throughput techniques, first principles calculations, and sophisticated ab initio molecular dynamics. Research in this area encompasses the study of multivalent-ion percolation in high-voltage cathode materials, multivalent-ion intercalation phase diagrams, multivalent-ion electrolyte structures, and the dynamics of multivalent ion stripping and deposition at the anode electrode.

Select Publications:

  1. X. Sun, P. Bonnick, V. Duffort, M. Liu, Z. Rong, K.A. Persson, G. Ceder, L.F. Nazar, A high capacity thiospinel cathode for Mg batteries, Energy Environ. Sci. (2016). DOI: 10.1039/C6EE00724D.!divAbstract
  2. M. Liu, Z. Rong, R. Malik, P. Canepa, A. Jain, G. Ceder and K. Persson, Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations, Energy Environ. Sci. 8, 964-974 (2015).!divAbstract.
  3. P. Canepa, S. Jayaraman, L. Cheng, N. N. Rajput, W. D. Richards, G. S. Gautam, L. A. Curtiss, K. A. Persson and G. Ceder, Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries, Energy Environ. Sci. 8, 3718-3730 (2015).!divAbstract.
  4. G.S. Gautam, P. Canepa, A. Abdellahi, A. Urban, R. Malik and G. Ceder, The Intercalation Phase Diagram of Mg in V2O5 from First-Principles, Chem. Mater. 27, 3733-3742 (2015).
  5. Z. Rong, R. Malik, P. Canepa, G. S. Gautam, M. Liu, A. Jain, K. Persson and G. Ceder, Materials Design Rules for Multivalent Ion Mobility in Intercalation Structures, Chem. Mater. 27, 6016−6021 (2015).