DFT/VASP adsorption energetics
PdCl2 adsorbed on Ni3(HITP)2 DFT models · Model
PBE/GGA PAW VASP calculations with DFT-D3, 400 eV cutoff, 1x1x1 k-point grid, 2x2 MOF supercells.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| PdCl2 adsorption at central benzene | reported magnitude 1.732 eV; plotted as favourable adsorption | — | — | Text Exact Reported | 5 · Computational modelling · Figure 5b |
| PdCl2 adsorption at corner benzene | reported magnitude 2.267 eV; plotted as favourable adsorption | — | — | Text Exact Reported | 5 · Computational modelling · Figure 5b |
| PdCl2 adsorption at N site | reported magnitude 2.390 eV; plotted as favourable adsorption | — | — | Text Exact Reported | 5 · Computational modelling · Figure 5b |
| PdCl2 adsorption at Ni site | reported magnitude 2.185 eV; plotted as favourable adsorption | — | — | Text Exact Reported | 5 · Computational modelling · Figure 5b |
| relaxed Ni-MOF lattice constant | a = 21.90 Å | — | — | Text Exact Reported | 2 · Computational methods |