Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

To evaluate the potential of Na-ion batteries, we contrast in this work the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties—voltage, phase stability and diffusion barriers. The compounds investigated comprise the layered AMO2 and AMS2 structures, the olivine and maricite AMPO4 structures, and the NASICON A3V2(PO4)3 structures. The calculated Na voltages for the compounds investigated are 0.18–0.57 V lower than that of the corresponding Li voltages, in agreement with previous experimental data. We believe the observed lower voltages for Na compounds are predominantly a cathodic effect related to the much smaller energy gain from inserting Na into the…

• NS
  National Science Foundation
• UD
  U.S. Department of Energy
• NE
  National Energy Research Scientific Computing Center
• OO
  Office of Naval Research