Measurement evidence
Two-Dimensional π-d Conjugated Conductive Metal-Organic Framework with Triple Active Centers as High-Performance Cathodes for Flexible Zinc Batteries · Ding H., Liu P., Liu C. et al. · ChemSusChem · 2025 · e202401606
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
DFT model of 1D Cu-TABQ · Model
HOMO-LUMO electronic structure of 1D Cu-TABQ model for comparison to 2D Cu-TABQ.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| 1D Cu-TABQ HOMO-LUMO gap | 2.37 eV | — | read from Figure 5a | Figure Axis Rounded Reported | main p.6 · Storage Mechanism · Figure 5a |
| 1D Cu-TABQ LUMO energy level | -2.29 eV | — | — | Text Exact Reported | main p.6 · Storage Mechanism · Figure 5a |
DFT model of 2D Cu-TABQ · Model
Geometry optimisation and frequency calculation; HOMO-LUMO levels and ESP distribution interpreted for Zn adsorption sites.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| 2D Cu-TABQ HOMO-LUMO gapMarked as a best value within this paper | 1.73 eV | — | read from Figure 5a | Figure Axis Rounded Reported | main p.6 · Storage Mechanism · Figure 5a |
| 2D Cu-TABQ ESP active adsorption regions | electronegativity restricted around O, N and Cu atoms | — | — | Text Qualitative | main p.6 · Storage Mechanism · Figure 5b |
| 2D Cu-TABQ LUMO energy levelMarked as a best value within this paper | -3.72 eV | — | — | Text Exact Reported | main p.6 · Storage Mechanism · Figure 5a |