Table 2. The d-band center and the DOS integral differences of the surface (S) and active site (AS) for each model. The active site for Mo(100) is the hcp site of Mo4; the active sites for Tc(0001), Ru(0001), MoRu(0001)-1 are the fcc/hcp sites of Tc3, Ru3, and Ru3; the active sites for MoRu(0001)-2, MoRu(0001)-3, and MoRu(0001)-4 are the fcc/hcp sites of Mo2Ru.
| S/AS | d-band center (eV) | Integral differences |
| Tc(0001) S(AS) | –1.40 | 0 |
| Ru(0001) S(AS) | –1.90 | 5.49 |
| Mo(100) S(AS) | –0.99 | 4.75 |
| MoRu(0001)-1 S(AS) | –1.70 | 3.06 |
| MoRu(0001)-2 S | –1.32 | 2.99 |
| MoRu(0001)-2 AS | –1.39 | 2.83 |
| MoRu(0001)-3 S | –1.29 | 2.45 |
| MoRu(0001)-3 AS | –1.38 | 2.38 |
| MoRu(0001)-4 S | –1.47 | 2.99 |
| MoRu(0001)-4 AS | –1.39 | 2.99 |