Show simple item record

dc.contributor.authorKeshavarz, Fatemeh
dc.contributor.authorKadek, Marius
dc.contributor.authorBarbiellini, Bernardo
dc.contributor.authorBansil, Arun
dc.date.accessioned2022-08-17T12:13:16Z
dc.date.available2022-08-17T12:13:16Z
dc.date.issued2022-01-12
dc.description.abstractWe 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.en_US
dc.identifier.citationKeshavarz, Kadek, Barbiellini, Bansil. Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries. Condensed Matter. 2022;7(1)en_US
dc.identifier.cristinIDFRIDAID 2024176
dc.identifier.doi10.3390/condmat7010008
dc.identifier.issn2410-3896
dc.identifier.urihttps://hdl.handle.net/10037/26249
dc.language.isoengen_US
dc.publisherMDPIen_US
dc.relation.journalCondensed Matter
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2022 The Author(s)en_US
dc.titleAnodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteriesen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


File(s) in this item

Thumbnail

This item appears in the following collection(s)

Show simple item record