Table 1. Energies and Adsorption Sites for the p-CNB Molecule Over the γ-Mo2N(111) Surface.
| adsorption configuration | adsorption description | Eads (kcal/mol) |
|---|---|---|
| A1 | molecular p-CNB adsorbs in an upright position at bridge site | –27.5 |
| A2 | molecular p-CNB adsorbs in a flat posture at 3-fold fcc site (underneath Mo atom) | –32.1 |
| A3 | molecular p-CNB adsorbs in a flat position at 3-fold hcp site (underneath N atom) | –22.0 |
| A4 | phenylene group p-CNB adsorbs in a flat position on-top of surface N atom | –28.8 |
| A5 | nitro group of p-CNB adsorbs vertically on 3-fold hcp site | –38.5 |
| A6 | phenylene group of p-CNB adsorbs parallel on N-top site | –29.1 |
| A7 | nitro p-CNB adsorbs vertically on Mo-bridge site | –4.2 |