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

Keshavarz, Fatemeh; Kadek, Marius; Barbiellini, Bernardo; Bansil, Arun

doi:10.3390/condmat7010008

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

Journal Article · 11 January 2022 · Condensed Matter

DOI: https://doi.org/10.3390/condmat7010008 · OSTI ID:2484219

Keshavarz, Fatemeh;

;

; Bansil, Arun

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.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231; FG02-07ER46352

OSTI ID:: 2484219

Journal Information:: Condensed Matter, Journal Name: Condensed Matter Journal Issue: 1 Vol. 7; ISSN 2410-3896; ISSN CMOAFD

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

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