Table 2.
Calculation results for the functionalized graphene structures. The columns show: system identifier; formation energy of the defect; target atom of the calculation (see Figure 2); number of target atoms; calculated 1s binding energy; C 1s BE shift with respect to the calculated C 1s energy of pristine graphene or the O 1s BE shift with respect to the calculated O 1s energy of epoxide/hydroxide functional groups, where applicable.
| ID | Eform (eV) | atom | # of atoms | 1s BE (eV) | BE shift (eV) |
| gra | 0 | C (*) | * | 283.61 | 0.00 |
| -H | 1.45 | C (*) | * | 283.39 | −0.22 |
| C (1) | 1 | 284.10 | 0.49 | ||
| C (2) | 3 | 282.78 | −0.83 | ||
| C (3) | 6 | 283.35 | −0.26 | ||
| 2 -H | 1.69 | C (*) | * | 283.59 | −0.02 |
| C (1) | 2 | 284.55 | 0.94 | ||
| C (2) | 4 | 283.19 | −0.42 | ||
| C (3) | 4 | 283.58 | −0.03 | ||
| C (4) | 4 | 283.55 | −0.05 | ||
| C (5) | 2 | 283.31 | −0.30 | ||
| 2 -Hopp | 1.30 | C (*) | * | 283.59 | −0.02 |
| C (1) | 2 | 284.36 | 0.75 | ||
| C (2) | 4 | 283.16 | −0.45 | ||
| C (3) | 4 | 283.60 | −0.01 | ||
| C (4) | 4 | 283.53 | −0.08 | ||
| C (5) | 2 | 283.31 | −0.30 | ||
| -OH | 2.30 | C (*) | * | 283.38 | −0.23 |
| C (1) | 1 | 284.81 | 1.20 | ||
| C (2) | 3 | 282.35 | −1.26 | ||
| C (3) | 6 | 282.91 | −0.70 | ||
| C (4) | 3 | 282.83 | −0.78 | ||
| C (5) | 6 | 283.29 | −0.02 | ||
| O | 1 | 530.11 | 0.00 | ||
| =O | 1.20 | C (*) | * | 283.38 | −0.23 |
| C (1) | 1 | 283.93 | 0.32 | ||
| C (2) | 3 | 282.35 | −1.25 | ||
| C (3) | 6 | 282.91 | −0.70 | ||
| C (4) | 3 | 282.83 | −0.78 | ||
| C (5) | 6 | 283.14 | −0.47 | ||
| C (6) | 3 | 283.16 | −0.45 | ||
| O | 1 | 526.36 | −3.75 | ||
| -2O | 0.74 | C (*) | * | 283.53 | −0.08 |
| C (1) | 2 | 285.16 | 1.55 | ||
| C (2) | 4 | 283.00 | −0.61 | ||
| C (3) | 4 | 283.44 | −0.17 | ||
| C (4) | 4 | 283.45 | −0.16 | ||
| C (5) | 2 | 282.83 | −0.78 | ||
| O | 2 | 530.29 | 0.18 | ||
| >O | 0.29 | C (*) | * | 283.57 | −0.04 |
| C (1) | 2 | 285.13 | 1.52 | ||
| C (2) | 4 | 283.16 | −0.45 | ||
| C (3) | 4 | 283.56 | −0.05 | ||
| C (4) | 4 | 283.55 | −0.07 | ||
| C (5) | 2 | 283.30 | −0.31 | ||
| O | 1 | 530.11 | 0.00 | ||
| -COOH | 2.07 | C (*) | * | 283.34 | −0.27 |
| C (1) | 1 | 284.43 | 0.81 | ||
| C (2) | 1 | 282.67 | −0.94 | ||
| C (3) | 2 | 282.77 | −0.84 | ||
| C (4) | 6 | 283.21 | −0.40 | ||
| C (5) | 3 | 282.89 | −0.72 | ||
| C (6) | 6 | 282.26 | −0.35 | ||
| C (7) | 3 | 283.36 | −0.25 | ||
| C (8) | 1 | 286.07 | 2.46 | ||
| O (1) | 1 | 532.82 | 2.71 | ||
| O (2) | 1 | 530.50 | 0.39 | ||