Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries
Abstract
:1. Introduction
2. Computational Method
3. Results and Discussion
3.1. Spin State and Electronic Band Structure
3.2. Intercalation Mechanism
3.3. Electrochemical Potential
3.4. Li vs. Li Intercalation
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Structure | E | E | E | E | C | C | C |
---|---|---|---|---|---|---|---|
FOD | −6.86 | −1.96 | 4.90 | −4.41 | 1.03784 | 3.23523 | - |
PHFO | −7.18 | −2.44 | 4.74 | −4.81 | 1.25910 | 3.45593 | - |
AFO | −8.37 | −3.29 | 5.08 | −5.83 | 1.29025 | 3.86257 | - |
Li/FOD | −9.66 | −4.50 | 5.17 | −7.08 | 1.16869 | 3.50852 | 0.90070 |
Li/FOD * | −9.68 | −5.03 | 4.65 | −7.35 | 1.06932 | 3.30792 | 0.92476 |
Li/PHFO | −9.92 | −5.21 | 4.71 | −7.57 | 1.24936 | 3.44727 | 0.94548 |
Li/AFO | −11.07 | −6.29 | 4.77 | −8.68 | 1.28599 | 3.89290 | 0.95229 |
Li/FOD | −7.15 | −1.75 | 5.40 | −4.45 | 1.16988 | 3.48206 | 0.89520 |
Li/PHFO | −6.43 | −1.90 | 4.53 | −4.17 | 1.19598 | 3.46516 | 0.89973 |
Li/AFO | −6.77 | −3.73 | 3.04 | −5.25 | 1.24761 | 3.53108 | 0.90271 |
PBE0/cc-pVDZ | PBE/cc-pVDZ | |||
---|---|---|---|---|
Li intercalation | ||||
FDO | −4.40 | 2.73 | −3.96 | 2.29 |
PHFO | −3.14 | 1.47 | −3.10 | 1.43 |
AFO | −2.39 | 0.72 | −2.35 | 0.68 |
Li intercalation | ||||
FDO | −5.25 | 3.58 | −4.52 | 2.85 |
PHFO | −4.80 | 3.13 | −3.01 | 1.34 |
AFO | −3.61 | 1.94 | −2.89 | 1.22 |
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Keshavarz, F.; Kadek, M.; Barbiellini, B.; Bansil, A. Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries. Condens. Matter 2022, 7, 8. https://doi.org/10.3390/condmat7010008
Keshavarz F, Kadek M, Barbiellini B, Bansil A. Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries. Condensed Matter. 2022; 7(1):8. https://doi.org/10.3390/condmat7010008
Chicago/Turabian StyleKeshavarz, Fatemeh, Marius Kadek, Bernardo Barbiellini, and Arun Bansil. 2022. "Anodic Activity of Hydrated and Anhydrous Iron (II) Oxalate in Li-Ion Batteries" Condensed Matter 7, no. 1: 8. https://doi.org/10.3390/condmat7010008