Table 1. DFT Data for the Adsorption of CO2 and Urea on the Surface of NiO@Graphene and NiOOH@Graphene, Respectively.
| species | optimized energy (eV) | adsorption energy (eV) | the shortest distance between CO2 and the catalyst (Å) | the shortest distance between urea and the catalyst (Å) |
|---|---|---|---|---|
| NiO@Graphene-Urea | –11619.6959 | –1.377778046 | Ni–O: 1.920 | |
| O–H: 1.744 | ||||
| NiOOH@Graphene-Urea | –12072.8731 | –0.77729845 | Ni–O: 1.920 | |
| O–H: 1.744 | ||||
| NiO@Graphene-CO2 | –10569.1883 | –0.628792601 | Ni–O: 2.040 | |
| NiOOH@Graphene-CO2 | –11022.4195 | –0.082424595 | Ni–O: 2.569 |