Table 3. Summary of the Coherent Fraction (f111) and Position (P111) Derived by NIXSWa.
| component | P111 | f111 | adsorption height (Å) | |
|---|---|---|---|---|
| NIXSW | DFT | |||
| relaxed phase Ru-OEP | ||||
| Ru 3d5/2 | 0.04 ± 0.04 | 0.81 ± 0.09 | 2.45 ± 0.09 | 2.44 |
| N 1s | 0.11 ± 0.05 | 0.89 ± 0.13 | 2.62 ± 0.12 | 2.68 |
| C 1s (284.9 eV) | 0.19 ± 0.02 | 0.42 ± 0.03 | 2.81 ± 0.05 | 3.00 |
| C 1s (283.9 eV) | 0.24 ± 0.03 | 0.80 ± 0.06 | 5.26 ± 0.07 | 4.79 |
| compressed phase Ru-OEP | ||||
|---|---|---|---|---|
| Ru 3d5/2 | 0.06 ± 0.04 | 0.82 ± 0.09 | 2.50 ± 0.09 | 2.44 |
| N 1s | 0.11 ± 0.05 | 0.64 ± 0.09 | 2.62 ± 0.12 | 2.68 |
| C 1s (284.9 eV) | 0.20 ± 0.02 | 0.25 ± 0.02 | 2.83 ± 0.05 | 3.00 |
| C 1s (283.9 eV) | 0.27 ± 0.03 | 0.61 ± 0.06 | 5.33 ± 0.07 | 4.79 |
| Ru-TBP | ||||
|---|---|---|---|---|
| Ru 3d5/2 | 0.10 ± 0.05 | 0.94 ± 0.13 | 2.59 ± 0.12 | 2.56 |
| N 1s | 0.15 ± 0.06 | 0.80 ± 0.13 | 2.69 ± 0.12 | 2.75 |
| C 1s (284.6 eV) | 0.17 ± 0.07 | 0.41 ± 0.11 | 2.75 ± 0.14 | 2.90 |
| C 1s (284.2 eV) | 0.31 ± 0.04 | 0.66 ± 0.09 | 3.08 ± 0.09 | 3.11 |
a
The experimental adsorption height was determined with an assumed (111) d spacing of 2.35 Å. Note that the given adsorption heights for species with a coherent fraction below 0.75 cannot be assumed to correspond to a uniform adsorption height.64