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Molecular Foundry

HIGHLIGHTSOxygen Transport through Amorphous Cathode Coatings in Solid-State Batteries
June 20, 2024

Scientific Achievement

Left) A false-color HAADF-STEM image of LBO-NMC after cycling from 2.5 to 4.3 V versus Li for 10 cycles Right) Self-diffusion coefficients in selected amorphous materials. Calculated room-temperature self-diffusion coefficients of Li+ and O2– in Li3B11O18, Al2O3, LiAlO2, ZnO, LiNbO3, and Li2O. The inserted figure shows the oxygen loss from the surface of the Li3B11O18-coated NMC532.

Foundry staff and users show that in an SSB, even when protected by an intact, amorphous coating, the surface of a high-energy density oxide cathode still transforms from a layered structure into a rock-salt-like structure after electrochemical cycling.

Significance and Impact

This is the first time that it’s been shown that even in an SSB, and when protected by an intact amorphous coating, oxygen can diffuse through the coating. It highlights the need to design durable, amorphous cathode coatings with optimized lithium/oxygen diffusivity.

Research Details

  • The transformation of the surface structure was is characterized by high-resolution complementary electron microscopy techniques and electron energy loss spectroscopy.
  • Ab initio molecular dynamics corroborate facile transport of O2– in the LBO coating and in other typical coating materials.
Cheng, J., Peng, X., Zhang, Y-Q, Tian, Y., Ogunfunmi, T., Haddad, A.Z., Dopilka, A., Ceder, G., Persson, K.A., Scott, M.C. Chem.Mater. 36, 6: 2642-2651. (2024) DOI:10.1021/acs.chemmater.3c02351

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