Table 1. Adsorption Energy for the Different Reactants and Products of the CO2 Hydrogenation Reaction on the Supported Ni Cluster at the Most Stable Adsorption Sites Along with Already Published Data for the Ni(111) Surfacea.
| species | Eads,0/eV | |
|---|---|---|
| this work | Ni (111) ref (53) | |
| CO2 | –1.46 (NiCe), −1.51 (NiO) | –0.16 |
| CO | –2.47 (NiCe), −2.33 (NiO) | –1.61 |
| CH2O | –2.10 (NiCe), −2.06 (NiO) | –0.58 |
| CH3OH | –0.89 (NiCe), −0.91 (NiO) | –0.36 |
| CH4 | –0.26 (NiCe), −0.26 (NiO) | –0.13 |
| H2O | –0.73 (NiCe), −0.75 (NiO) | –0.26 |
| H2 | –0.63 (hCe – hO) | 0.00 |
a
Note that all values include the ZPE term.