Gaussian 09; B3LYP-D3/LanL2DZ for Cu and 6-311G(d,p) for other atoms; SMD solvent model
HAN-Cu-MOF, 6K@HAN-Cu-MOF, and 18K@HAN-Cu-MOF DFT models · Model
Geometries of HAN-Cu-MOF, 6K@HAN-Cu-MOF, and 18K@HAN-Cu-MOF optimised; ESP analysed; dielectric constant 46.3 for EMC/EC 1:1
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT c-direction deformation after potassiation | 5.15 A | — | — | Text Exact Reported | 6760 · Results and Discussion · Figures S33-S34 |
| proposed K+ accommodation count | 18 K+ accommodation process divided into two steps | — | — | Text Exact Reported | 6760 · Results and Discussion · Figures S33-S34 |
| DFT pore size before potassiation | 26.23 A | — | — | Text Exact Reported | 6760 · Results and Discussion · Figures S33-S34 |
| theoretical specific capacity | 492 mAh g-1 | — | — | Text Exact Reported | S2 · Theoretical Capacity Calculation |