cMOF Evidence Base
Computational Modelling — One-Dimensional π-d Conjugated Conductive Metal-Organic Framework with Dual Redox-Active Sites for High-Capacity and Durable Cathodes for Aqueous Zinc Batteries

Measurement evidence

Computational Modelling

One-Dimensional π-d Conjugated Conductive Metal-Organic Framework with Dual Redox-Active Sites for High-Capacity and Durable Cathodes for Aqueous Zinc Batteries · Sang Z., Liu J., Zhang X. et al. · ACS Nano · 2023 · 3077-3087

2 measurement groups · 13 results

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

DFT B3LYP/6-31g with Gaussian 09

Density functional theory

Cu-BTA DFT polymeric chain model · Model

Frontier molecular orbitals and HOMO-LUMO gaps for Cu-BTA and Ni-BTA polymeric chains with n = 1-7 repeating units.

Geometry
molecular chain model
Context
model system
Measurement source
3082-3083 · Results and Discussion; Computational Details · Figure 4a,b
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HOMO-LUMO gap at n = 12.44 eV——Text
Exact Reported		3083 · Results and Discussion · Figure 4a,b
HOMO-LUMO gap at n = 71.47 eV——Text
Exact Reported		3083 · Results and Discussion · Figure 4b
HOMO-LUMO gap at n = 11.81 eV——Text
Exact Reported		3083 · Results and Discussion · Figure 4a,b
HOMO-LUMO gap at n = 7Marked as a best value within this paper1.22 eV——Text
Exact Reported		3083 · Results and Discussion · Figure 4b

DFT sequential binding energy and Zn uptake modelling

Density functional theory

Cu-BTA DFT polymeric chain model · Model

B3LYP/6-31g relaxed Cu2Znx-BTA and Ni2Znx-BTA structures; sequential binding energy used to estimate stable Zn uptake and theoretical capacity.

Geometry
molecular Zn-intercalated chain model
Context
model system comparison
Measurement source
3083-3084 · Results and Discussion; Computational Details · Figure 4d-f; Figures S15-S17
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Theoretical capacityMarked as a best value within this paperapproximately 301 mAh g^-1—approximatelyText
Approximate		3083 · Results and Discussion · Figure 4d,e
Theoretical capacityapproximately 200 mAh g^-1—approximatelyText
Approximate		3083 · Results and Discussion · Figure 4d,e
Cu-BTA first Zn adsorption/binding energyEads1 = -0.63 eV——Caption
Exact Reported		3082 · Results and Discussion · Figure 4f
Cu-BTA second Zn adsorption/binding energyEads2 = -0.52 eV——Caption
Exact Reported		13 · Supporting Information · Figure S15
Cu-BTA third Zn adsorption/binding energyEads3 = -0.48 eV——Caption
Exact Reported		13 · Supporting Information · Figure S15
Cu-BTA fourth Zn adsorption/binding energyEads4 = +0.57 eV——Caption
Exact Reported		13 · Supporting Information · Figure S15
Ni-BTA first Zn adsorption/binding energyEads1 = -0.60 eV——Caption
Exact Reported		14 · Supporting Information · Figure S16
Ni-BTA second Zn adsorption/binding energyEads2 = -0.55 eV——Caption
Exact Reported		14 · Supporting Information · Figure S16
Ni-BTA third Zn adsorption/binding energyEads3 = +0.11 eV——Caption
Exact Reported		14 · Supporting Information · Figure S16