cMOF Evidence Base
Computational Modelling — Nanostructured Conductive Metal Organic Frameworks for Sustainable Low Charge Overpotentials in Li–Air Batteries

Measurement evidence

Computational Modelling

Nanostructured Conductive Metal Organic Frameworks for Sustainable Low Charge Overpotentials in Li–Air Batteries · Majidi L., Ahmadiparidari A., Shan N. et al. · Small · 2022 · 2102902

2 measurement groups · 16 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

DFT formation energies for (Li2O2)n adsorption on bilayer Cu-THQ

Density functional theory

bilayer Cu-THQ DFT model · Model

Optimized configurations for (Li2O2)2 to (Li2O2)6 on bilayer Cu-THQ; all atoms of bilayer and adsorbates allowed to move

Atmosphere
vacuum slab model
Geometry
bilayer Cu-THQ slab
Context
model c-MOF bilayer
Measurement source
14 · S12. Density Functional Theory (DFT) Calculations · Table S2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
(Li2O2)3 formation energy on bilayer Cu-THQ-3.63 eV——SI Table
Exact Reported		15 · S12. DFT Calculations · Table S2
(Li2O2)4 formation energy on bilayer Cu-THQ-3.48 eV——SI Table
Exact Reported		15 · S12. DFT Calculations · Table S2
(Li2O2)5 formation energy on bilayer Cu-THQMarked as a best value within this paper-3.74 eV——SI Table
Exact Reported		15 · S12. DFT Calculations · Table S2
(Li2O2)6 formation energy on bilayer Cu-THQ-3.54 eV——SI Table
Exact Reported		15 · S12. DFT Calculations · Table S2

DFT, PBE functional in VASP with PAW and Grimme DFT-D3

Density functional theory

single-layer Cu-THQ DFT surface · Model

Spin-restricted DFT; plane-wave cutoff 500 eV; single Gamma point; convergence 1e-5 eV electronic and 0.02 eV/A ionic; free energies calculated with ASE statistical mechanics

Atmosphere
vacuum slab model
Geometry
single-layer Cu-THQ slab
Context
model c-MOF surface
Measurement source
12 · S12. Density Functional Theory (DFT) Calculations
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
DFT plane-wave kinetic energy cutoff500 eV——Text
Exact Reported		12 · S12. Computational details
LiO2 disproportionation free energyendergonic by 0.38 eV——Text
Exact Reported		6 · 3. DFT Calculations · Figure 4a
Li2O2 dimerisation free energy to Li4O4+0.38 eV——Text
Exact Reported		6 · 3. DFT Calculations · Figure 4a
Li2O2 formation free energy from LiO2-0.69 eV——Text
Exact Reported		5 · 3. DFT Calculations · Figure 4a-d
Li3O2 formation energy release-0.69 eV——Text
Exact Reported		6 · 3. DFT Calculations · Figure 4a-e
Li3O4 formation free energy-0.46 eV——Text
Exact Reported		6 · 3. DFT Calculations · Figure 4a-f
Li4O4 formation energy release-0.76 eV——Text
Exact Reported		6 · 3. DFT Calculations · Figure 4a-g
Cu-O bond length for LiO2-bound O1.93 A——Text
Exact Reported		5 · 3. DFT Calculations · Figure 4c
LiO2 dimer formation free energy-1.06 eV——Text
Exact Reported		5 · 3. DFT Calculations · Figure 4a; Figure S15
LiO2 formation free energy-0.52 eV——Text
Exact Reported		5 · 3. DFT Calculations · Figure 4a-c
O2 adsorption free energy on Cu-THQ-1.09 eV——Text
Exact Reported		5 · 3. Density Functional Theory (DFT) Calculations · Figure 4a-b
Cu-O bond length for adsorbed O22.88 A——Text
Exact Reported		5 · 3. DFT Calculations · Figure 4b