Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries

We discuss the applicability of naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate electrochemical activity FOD and demonstrate how its structural water content affects intercalation reaction contributes to performance. show that both Li0 Li+ yields similar results. Our analysis indicates fully dehydrated ferrous oxalate is a more promising anodic with higher stability: it carries 20% theoretical Li storage capacity lower voltage (0.68 V at PBE/cc-pVDZ level), compared hydrated (2.29 V) or partially (1.43 counterparts.