In our latest computational investigation on battery materials using DFT+DMFT, we’ve shown that the redox mechanisms in the up-and-coming Li-rich Li2NiO3 differs from that of standard LiNiO2, with O dimerisation playing an important role in Li migration. This discovery is essential in designing better Li-rich high Ni-content cathodes.
In this combined theory and experimental work published in Energy and Environmental science we show the dual behaviour of alumina coatings in protecting high-capacity Ni rich NMC cathodes for Li-ion batteries. A plethora of experimental techniques like solid state NMR, XAS, OEMS combined with DFT+U calculations show the chemical effect...
The Faraday Discussion 255: NMR Crystallography is now available online. We thank all the participants who made this discussion a fruitful one.