Anodic Potential and Conversion Chemistry of Anhydrous Iron (II) Oxalate in Na-Ion Batteries

Anhydrous ferrous (II) oxalate (AFO) outperforms its hydrated form when used as an anode material in Li-ion batteries (LIBs). With the increasing interest Na-ion (NIBs) mind, we examine potential of AFO NIBs through first principles calculations involving both periodic and non-periodic structures. Our analysis based on (non-periodic) modeling scheme shows that generates a low reaction 1.22 V (1.45 V) NIBs, 1.34 (1.24 LIBs, which is much lower than with mixed oxalates. The conversion mechanism underlying electrochemical process involves reduction Fe2+ addition Na or Li. Such electrodes can achieve high capacities valence states iron.