Anodic Potential and Conversion Chemistry of Anhydrous Iron (II) Oxalate in Na-Ion Batteries

Condensed Matter

article

Vasilii Gromov¹  Atlas Noubir¹  Fatemeh Keshavarz¹  Ekaterina Laakso²  Bernardo Barbiellini¹  Arun Bansil³ 

[1]Department of Physics, School of Engineering Science, LUT University

[2]Separation Science, School of Engineering Science, LUT University

[3]Department of Physics, Northeastern University

关键词: Na-ion battery;    humboldtine;    iron oxalate;    anode;    electrochemical potential;    conversion mechanism;    first-principles calculations;    density functional theory (DFT);   

DOI  :  10.3390/condmat8020038

学科分类：社会科学、人文和艺术（综合）

来源: mdpi

【 摘 要 】

Anhydrous ferrous (II) oxalate (AFO) outperforms its hydrated form when used as an anode material in Li-ion batteries (LIBs). With the increasing interest in Na-ion batteries (NIBs) in mind, we examine the potential of AFO as the anode in NIBs through first principles calculations involving both periodic and non-periodic structures. Our analysis based on periodic (non-periodic) modeling scheme shows that the AFO anode generates a low reaction potential of 1.22 V (1.45 V) in the NIBs, and 1.34 V (1.24 V) in the LIBs, which is much lower than the potential of NIBs with mixed oxalates. The conversion mechanism in the underlying electrochemical process involves the reduction of Fe2 +with the addition of Na or Li. Such conversion electrodes can achieve high capacities through the Fe2 +valence states of iron.

【 授权许可】

CC BY