Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries
Abstract
:1. Introduction
2. Computational Method
3. Results
3.1. Spin State of the Pristine Phase
3.2. Iron Reduction: Ideal Case
3.3. Iron Reduction upon Lithium Intercalation
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Abbreviations
B3LYP | Becke, 3-parameter, Lee–Yang–Parr functional |
DFT | Density functional theory |
GD3 | Grimme’s D3 dispersion |
GGA | Generalized gradient approximation |
LSDA | Local spin density approximation |
MIL | Matériaux de lÍnstitut Lavoisier |
MOF | Metal-organic frameworks |
SBU | Secondary building unit |
ZPE | Zero-point energy |
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Spin State | E (Hartree) | G (Hartree) | Issues | <S> | <SA> |
---|---|---|---|---|---|
2 | −5001.915339 (N/A) | −5001.963031 | GSB, SC, IF (i86.00), (ECF) | 2.44 | 3.77 |
4 | N/A (−5000.866234) | N/A | GOCF | N/A | N/A |
6 | N/A (−5000.826470) | N/A | GOCF | N/A | N/A |
8 | −5001.918126 (N/A) | −5001.968546 | GSB, (ECF) | 15.91 | 15.76 |
10 | −5001.930723 (N/A) | −5001.982318 | (ECF) | 24.89 | 24.75 |
12 | −5001.901809 (−5000.924017) | −5001.955201 | GSB | 36.06 | 35.76 |
14 | −5001.970826 (−5001.003524) | −5002.025318 | GSB | 48.82 | 48.75 |
16 | −5001.986669 (−5001.024176) | −5002.042885 | - | 63.77 | 63.75 |
Vertical Transitions (16tet Geometry) | |||
Functional | Relativity | Basis Set | (eV) |
B3LYP | nonrelat. | ucc-pVDZ | 0.562 |
B3LYP | nonrelat. | ucc-pVTZ | 0.567 |
B3LYP | scalar | ucc-pVDZ | 0.578 |
B3LYP | scalar + SOC | ucc-pVDZ | 0.585 |
PBE | nonrelat. | ucc-pVDZ | 0.001 |
Non-Vertical Transitions | |||
Functional | Relativity | Basis Set | (eV) |
B3LYP | nonrelat. | ucc-pVDZ | 0.411 |
B3LYP | nonrelat. | def2-TZVP (Gaussian) | 0.431 |
Charge | Spin State | Energy (Hartree) |
---|---|---|
+1 | 16 | −5001.0242 |
+1 | 14 | −5001.0035 |
0 | 15 | −5001.2772 |
0 | 13 | −5001.2446 |
−1 | 14 | −5001.3631 |
−1 | 12 | −5001.3409 |
−2 | 13 | −5001.2788 |
−2 | 9 | −5001.2332 |
Additional Electrons | Charge (e) | (eV) | V (V) |
---|---|---|---|
+1 e | +0 | −6.89 | 5.24 |
+2 e | −1 | −9.22 | 2.96 |
+3 e | −2 | −6.93 | 0.66 |
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Keshavarz, F.; Kadek, M.; Barbiellini, B.; Bansil, A. Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries. Condens. Matter 2021, 6, 22. https://doi.org/10.3390/condmat6020022
Keshavarz F, Kadek M, Barbiellini B, Bansil A. Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries. Condensed Matter. 2021; 6(2):22. https://doi.org/10.3390/condmat6020022
Chicago/Turabian StyleKeshavarz, Fatemeh, Marius Kadek, Bernardo Barbiellini, and Arun Bansil. 2021. "Electrochemical Potential of the Metal Organic Framework MIL-101(Fe) as Cathode Material in Li-Ion Batteries" Condensed Matter 6, no. 2: 22. https://doi.org/10.3390/condmat6020022