Layered lithium iron hydroxysulfate, LiFeSO4OH was recently proposed as a cathode material for lithium ion batteries (LIBs) made up of low cost and sustainable components. Here, we report ab-initio investigation into the structural properties of its sodium analogue, NaFeSO4OH obtained from in-situ substitution of lithium (Li) with sodium (Na). A robust host structure for NaFeSO4OH was discovered owing to strong Fe-O and S-O bonds, a good indicator for thermal stability and long cycle life. The Na ions are strongly held by the oxygen atoms, but the charge density map proves that the bond between the two is still ionic.
Lithium tracer diffusivities in LiNi0.33Mn0.33Co0.33O2 cathode material for lithium-ion batteries follows the Arrhenius law with an activation energy of 0.85 eV.
Phosphorus-doped lithium- and manganese-rich layered oxide cathode material for fast charging lithium-ion batteries