Abstract
We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihydrate (FOD) (FeC2O4·2H2O) as an anode material in Li-ion batteries. Using first-principles modeling, we evaluate the electrochemical activity of FOD and demonstrate how its structural water content affects the intercalation reaction and contributes to its performance. We show that both Li0 and Li+ intercalation in FOD yields similar results. Our analysis indicates that fully dehydrated ferrous oxalate is a more promising anodic material with higher electrochemical stability: it carries 20% higher theoretical Li storage capacity and a lower voltage (0.68 V at the PBE/cc-pVDZ level), compared to its hydrated (2.29 V) or partially hydrated (1.43 V) counterparts.
Highlights
Activity of Hydrated and AnhydrousIron (II) oxalate dihydrate (Ferrous oxalate dihydrate; FeC2 O4 ·2H2 O; Ferrous Oxalate Dihydrate (FOD)) or humboldtine is a secondary mineral naturally found with lignite, pegmatite, and brown coal [1]
As the properties of FOD are better understood compared with partially hydrated ferrous oxalate structure (PHFO) and anhydrous form (AFO), we focused first on FOD
Considering the presence of three Fe2+ ions in the models, various possibilities from singlet to 13tet were evaluated for the FOD model
Summary
Iron (II) oxalate dihydrate (Ferrous oxalate dihydrate; FeC2 O4 ·2H2 O; FOD) or humboldtine is a secondary mineral naturally found with lignite, pegmatite, and brown coal [1] It can be synthesized, for example, from hematite and oxalic acid [2]. FOD has shown promising potential for the development of battery electrodes Both anhydrous (AFO) and dihydrate (FOD) forms of ferrous oxalate have been recommended as promising Li-storage and anode materials for Li-ion batteries [10,11]. Li intercalation into FOD and the corresponding electrochemical changes are unknown To this end, we deploy first-principles calculations to model Li intercalation into FOD and its anhydrous form (AFO), as well as a partially hydrated ferrous oxalate structure (PHFO), and evaluate the associated electrochemical properties for use as an anode material. Our analysis further indicates that Li0 or Li+ intercalation in FOD yields similar results
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