DFT DOS and AA oxidation mechanism
I2@FeTHQ DFT model · Model
PBE/PAW VASP with DFT-D2, 450 eV cutoff, spin polarization
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| Initial substrate adsorption lowering by I2@FeTHQ | 0.23 eV | — | — | Text Exact Reported | 5 · Results · Figure 3i |
| C37-O45 bond after AA oxidation | 1.2111 A | — | — | Text Exact Reported | 5 · Results · Figure 3g-h |
| C38-O46 bond after AA oxidation | 1.2173 A | — | — | Text Exact Reported | 5 · Results · Figure 3g-h |
| Final DHAA release step exothermicity over I2@FeTHQ | 0.19 eV | — | — | Text Exact Reported | 5 · Results · Figure 3i |
| FeTHQ Fermi level | 1.17 eV | — | — | Text Exact Reported | 5 · Results · Figure 3e-f |
| I2@FeTHQ Fermi level | 1.34 eV | — | — | Text Exact Reported | 5 · Results · Figure 3e-f |
| I p / Fe d orbital overlap energy | 1.7 eV | — | — | Text Exact Reported | 5 · Results · Figure 3f |
| I p / Fe d orbital overlap energy | -0.3 eV | — | — | Text Exact Reported | 5 · Results · Figure 3f |