Measurement evidence
Missing-Linker 2D Conductive Metal Organic Frameworks for Rapid Gas Detection · Liu C., Gu Y., Liu C. et al. · ACS Sensors · 2021 · 429-438
Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.
aNi-HAB defective DFT slab · Model
Band/DOS comparison of cNi-HAB and defective aNi-HAB slabs.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| aNi-HAB electronic character | switched metallic behavior in aNi-HAB | — | — | Text Qualitative | 434 · Mechanism evaluations · Figure S8 |
| cNi-HAB electronic character | semiconducting nature of the cNi-HAB monolayer | — | — | Text Qualitative | 434 · Mechanism evaluations · Figure S8 |
aNi-HAB defective DFT slab · Model
Possible H2O adsorption sites on cNi-HAB and aNi-HAB slab models; Eb = Ecomplex - ENi-HAB - EH2O; delta_e = QNi-HAB - QH2O.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| aNi-HAB N-site charge transfer | delta_e = -0.10 e | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| aNi-HAB N-site H2O binding energy | Eb = -0.56 eV | — | — | Text Exact Reported | 434-435 · Mechanism evaluations · Figure 6 |
| aNi-HAB Ni-O-site charge transfer | delta_e = 0.00 e | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| aNi-HAB Ni-O-site H2O binding energy | Eb = -0.04 eV | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| aNi-HAB Ni-1-site charge transfer | delta_e = 0.14 e | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| aNi-HAB Ni-1-site H2O binding energy | Eb = -0.24 eV | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| aNi-HAB Ni-2-site charge transfer | delta_e = 0.10 e | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| aNi-HAB Ni-2-site H2O binding energyMarked as a best value within this paper | Eb = -0.80 eV | — | — | Text Exact Reported | 434-435 · Mechanism evaluations · Figure 6 |
| cNi-HAB N-site charge transfer | delta_e = -0.02 e | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| cNi-HAB N-site H2O binding energy | Eb = -0.12 eV | — | — | Text Exact Reported | 434-435 · Mechanism evaluations · Figure 6 |
| cNi-HAB N-site H-bond distance 1 | 2.30 Angstrom | — | — | Text Exact Reported | 434-435 · Mechanism evaluations · Figure 6 |
| cNi-HAB N-site H-bond distance 2 | 2.41 Angstrom | — | — | Text Exact Reported | 434-435 · Mechanism evaluations · Figure 6 |
| cNi-HAB Ni-site charge transfer | delta_e = -0.02 e | — | — | Figure Axis Rounded Reported | 434-435 · Mechanism evaluations · Figure 6 |
| cNi-HAB Ni-site coordination distance | 3.09 Angstrom | — | — | Text Exact Reported | 434-435 · Mechanism evaluations · Figure 6 |
| cNi-HAB Ni-site H2O binding energy | Eb = -0.03 eV | — | — | Text Exact Reported | 434-435 · Mechanism evaluations · Figure 6 |
aNi-HAB defective DFT slab · Model
PBC slab, cell 26.8 x 26.8 x 20 Angstrom^3; k-points 1x1x1 geometry and 3x3x1 electronic; convergence 2e-5 eV; max force <0.05 eV/Angstrom.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| DFT slab cell a | 26.8 Angstrom | — | — | Text Exact Reported | 5 · Theoretical calculation |
| DFT slab cell c/vacuum dimension | 20 Angstrom | — | — | Text Exact Reported | 5 · Theoretical calculation |
| DFT energy convergence | 2 x 10^-5 eV | — | — | Text Exact Reported | 5 · Theoretical calculation |
| DFT maximum force criterion | 0.05 eV/Angstrom | — | — | Text Exact Reported | 5 · Theoretical calculation |