Table 2. Adsorption Energies, Computed without (Eads) and within (EadsGD3(BJ)) Grimme’s Empirical Dispersion and Shorter Intermolecular Bond Distances between Pollutants and Activated Carbona.
| AC+1 pollutant molecule or 1 water molecule | intermolecular bond distances (Å) | Eads (kJ/mol) | EadsGD3(BJ) (kJ/mol) | BSSE (kJ/mol) | ||
|---|---|---|---|---|---|---|
| D1 (OH) | AC-4NP (OH) | (AC) C---HO (4NP) | 2.114 | –40 | –39 | 2.62 |
| (AC) C---HC (4NP) | 2.365 | |||||
| D2 (NO2) | AC-4NP (NO2) | (AC) C–NO2 (4NP) | 1.416 | –375 | –396 | 10.50 |
| (AC) C–O2N (4NP) | 1.247 | |||||
| D3 (OH) | AC-2NP (OH) | (AC) C–OH (2NP) | 1.413 | –180 | –194 | 9.18 |
| (2NP) NO2–HO (2NP) | 0.994 | |||||
| D4 (NO2) | AC-2NP (NO2) | (AC) C---HC (2NP) | 2.596 | –26 | –383 | 1.31 |
| (AC) CH---OH (2NP) | 2.602 | |||||
| D5 (NO2) | AC-9NAnt (NO2) | (AC) C–CH (9NAnt) | 1.543 | –384 | –411 | 10.23 |
| (AC) C–CH (9NAnt) | 1.528 | |||||
| D6 | AC-H2O | (AC) C–O (H2O) | 1.369 | –414 | –409 | 9.45 |
| (AC) C–H (H2O) | 1.087 | |||||
a
Estimation of the superposition basis set error (BSSE) on the energy. Dotted (---) refers to the physical interactions, and direct line (−) refers to a covalent bound. The effect of the empirical dispersion on the distances is negligible.