TABLE 1.
The calculated adsorption energies (Eads, eV) and the shortest distances (d, Å) between the intermediate and N-doped graphene.
| *CO2 | *COOH | *HCOO | *HCOOH | *CO | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Eads | D | Eads | d | Eads | d | Eads | d | Eads | d | |
| A-GN | −0.13 | 3.14 | −1.26 | 1.57 | __ | __ | −0.12 | 2.23 | −0.13 | 3.12 |
| A-pyN | −0.10 | 3.08 | −1.51 | 1.42 | −0.92 | 1.52 | −0.33 | 1.73 | −0.04 | 3.22 |
| A-pyN-H | −0.10 | 3.10 | −0.20 | 1.53 | __ | __ | −0.05 | 1.92 | −0.03 | 3.17 |
| A-pyN-O | −0.11 | 3.32 | −0.95 | 1.56 | −1.29 | 1.50 | −0.40 | 1.62 | −0.08 | 3.26 |
| A-pyN-OH | −0.11 | 3.12 | −0.96 | 1.40 | −0.84 | 1.54 | −0.24 | 1.63 | −0.07 | 3.19 |
| Z-GN | −0.10 | 3.25 | −1.99 | 1.58 | −1.87 | 1.50 | −0.16 | 2.02 | −0.10 | 3.14 |
| Z-pyN | −0.09 | 3.36 | −2.48 | 1.41 | __ | __ | −0.43 | 1.64 | −0.26 | 1.37 |
| Z-pyN-H | −0.09 | 3.19 | −0.43 | 1.58 | __ | __ | −0.13 | 2.00 | −0.09 | 3.17 |
| Z-pyN-O | −0.08 | 3.19 | −0.59 | 1.55 | __ | __ | −0.06 | 2.39 | −0.10 | 3.20 |
| GN | −0.06 | 3.11 | 0.34 | 1.61 | __ | __ | −0.10 | 2.22 | −0.12 | 3.14 |
| PyrroN | −0.10 | 3.03 | __ | __ | __ | __ | __ | __ | __ | __ |
The “*” denotes the adsorption state of the species.