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October 2017

Foundry Scientists Solve a Magnesium Mystery in Rechargeable Battery Performance

Rechargeable batteries based on magnesium, rather than lithium, have the potential to extend electric vehicle range by packing more energy into smaller batteries. But unforeseen chemical roadblocks have slowed scientific progress.

And the places where solid meets liquid – where the oppositely charged battery electrodes interact with the surrounding chemical mixture known as the electrolyte – are the known problem spots.

Now, a research team co-led by a Molecular Foundry scientist, has discovered a surprising set of chemical reactions involving magnesium that degrade battery performance even before the battery can be charged up.

The findings could be relevant to other battery materials, and could steer the design of next-generation batteries toward workarounds that avoid these newly identified pitfalls.

The team used X-ray experiments, theoretical modeling, and supercomputer simulations to develop a full understanding of the chemical breakdown of a liquid electrolyte occurring within tens of nanometers of an electrode surface that degrades battery performance. Their findings are published online in the journal Chemistry of Materials.

The battery they were testing featured magnesium metal as its negative electrode (the anode) in contact with an electrolyte composed of a liquid (a type of solvent known as diglyme) and a dissolved salt, Mg(TFSI)2.

Molecular Foundry researchers developed detailed simulations of the point where the electrode and electrolyte meet, known as the interface, indicating that no spontaneous chemical reactions should occur under ideal conditions, either. The simulations, though, did not account for all of the chemical details.

The team employed a unique X-ray technique developed recently at the ALS, called APXPS (ambient pressure X-ray photoelectron spectroscopy). This new technique is sensitive to the chemistry occurring at the interface of a solid and liquid, which makes it an ideal tool to explore battery chemistry at the surface of the electrode, where it meets the liquid electrolyte.

What they determined is that the self-stabilizing, thin oxide surface layer that forms on the magnesium has defects and impurities that drive unwanted reactions.

A further round of simulations, which proposed possible defects in the oxidized magnesium surface, showed that defects in the oxidized surface layer of the anode can expose magnesium ions that then act as traps for the electrolyte’s molecules.

The results could be relevant to other types of battery materials, too, including prototypes based on lithium or aluminum metal. 

Read the full press release.