DFT electrostatic potential and PDOS
periodic Ni-COF DFT model · Model
VASP PBE/GGA PAW, 600 eV cutoff, DFT-D3, 3x3x1 and 6x6x1 k-point grids; Gaussian 09/B3LYP geometry optimisation also reported
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| electrostatic potential at O atoms | negative charge accumulation inside channel | — | — | Text Qualitative | p004 / 3129 · Results and discussion · Fig. 3g |
| PDOS orbital overlap | distinct overlap between Ni d orbitals and N/O p orbitals | — | — | Text Qualitative | p004 / 3129 · Results and discussion · Fig. 3h |