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Article Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries Fatemeh Keshavarz 1,*, Marius Kadek 2,3 , Bernardo Barbiellini 1,3 and Arun Bansil 3 1 2 3 Abstract: We discuss the applicability of the naturally occurring compound Ferrous Oxalate Dihy- drate (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 ox- alate 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 Keywords: Li-ionbattery;metal-organicframeworks;ironoxalate;anode;electrochemicalpotential; water; first-principles calculations; density functional theory (DFT) 1. Introduction Iron (II) oxalate dihydrate (Ferrous oxalate dihydrate; FeC2O4·2H2O; FOD) or humboldtine is a secondary mineral naturally found with lignite, pegmatite, and brown coal [1]. It can also be synthesized, for example, from hematite and oxalic acid [2]. FOD is known as one of the simplest coordination polymers (CPs) and a one-dimensional metal-organic framework (1D-MOF) [3,4]. Its structure is an extended chain made of Fe2+ metal nodes coordinated with two water molecules and oxalate organic linkers. When different FOD chains stack to form a crystal, they can create the α−monoclinic or the β−orthorhombic allotropic form through extensive hydrogen bonding [5,6]. The α form can transform irreversibly into the β form under suitable conditions [7]. Because of its high proton conductivity (1.3 mS cm−1) [8] and photocatalytic activity [3,9], FOD has been mainly used as an inexpensive material for photocatalytic applications [3]. Its extraordinary photocatalytic and Fenton activities have also motivated its application to wastewater treatment [4]. In addition, 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]. However, most studies have used FOD as a precursor for their electrode materials (for example [12–14]) because of its low thermal stability [15]. Although spectroscopic and structural properties of FOD are well-studied [1,3,4,15], studies of its electrochemical properties remain limited. In particular, the mechanism of 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. Notably, Fan et al. [3] has reported the electronic structure of a 1D FOD chain using density Department of Physics, School of Engineering Science, LUT University, FI-53851 Lappeenranta, Finland; Bernardo.Barbiellini@lut.fi Hylleraas Centre for Quantum Molecular Sciences, UiT The Arctic University of Norway, N-9037 Tromsø, Norway; Marius.Kadek@uit.no Department of Physics, Northeastern University, Boston, MA 02115, USA; Ar.Bansil@northeastern.edu * Correspondence: Fatemeh.Keshavartz@lut.fi Citation: Keshavartz, F.; Kadek, M.; Barbiellini, B.; Bansil, A. Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries. Condens.Matter2022,7,8. https:// doi.org/10.3390/condmat7010008 Academic Editor: Víctor Manuel García Suárez Received: 22 December 2021 Accepted: 10 January 2022 Published: 12 January 2022 Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affil- iations. Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). Condens. Matter 2022, 7, 8. https://doi.org/10.3390/condmat7010008 https://www.mdpi.com/journal/condensedmatterPDF Image | Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
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