Table 1. DFT-Calculated CO Binding Energy and Corresponding C–O Stretching Frequency on Pd(111), Pd(111)H-1ML, PdH(111), Pd(111)O-1ML, PdO(111), Pd(111)C-0.25ML, Pd(111)C-0.5ML, and Pd(111)C-1ML Surfaces.
| surface | binding site | B.E. (CO) (eV) | ν(C–O) (cm–1) |
|---|---|---|---|
| Pd(111) | Pd3-fcc | –1.95 | 1808 |
| Pd2-bridge | –1.79 | 1881 | |
| Pd1-top | –1.36 | 2049 | |
| Pd(111)H-1ML | Pd3-fcc | –0.25 | 1862 |
| Pd2-bridge | –0.28 | 1966 | |
| Pd1-top | –0.22 | 2066 | |
| PdH(111) | Pd3-fcc | –0.58 | 1867 |
| Pd2-bridge | –0.64 | 1930 | |
| Pd1-top | –0.46 | 2068 | |
| Pd(111)O-1ML | O2-bridge (carbonate) | –3.29 | 1631 |
| PdO(111) | no adsorption | ||
| Pd(111)C-0.25ML | Pd3-hcp | –0.93 | 1860 |
| Pd2-bridge | –0.90 | 1957 | |
| Pd1-top | –1.09 | 2057 | |
| C1-top | –1.29 | 2105 | |
| Pd(111)C-0.5ML | C1-top | –1.86 | 2105 |
| Pd(111)C-1.0ML | C1-top | –2.63 | 2119 |