Table 1.
Adsorption energy (ΔEc, with explicit dispersive contributions in parentheses), enthalpy (ΔHc), and Gibbs free energy (ΔGc) for the SiO2–formamide adduct low-coverage models. Energy values are calculated according to Equation (1) (vide supra). Interaction energy values (in kJ mol–1) have been basis set superposition error (BSSE) corrected by the counterpoise method. The last column shows the Boltzmann population (p ≤ 1) calculated from ΔGc at standard temperature and pressure (STP) conditions (298.15 K, 1 atm).
| Model | ΔEc (ΔE disp) | ΔHc | ΔGc | p |
|---|---|---|---|---|
| SiO2-FA1 | −69.9 (−18.8) | −62.8 | −13.3 | 0.03 |
| SiO2-FA2 | −44.0 (−28.1) | −38.1 | 8.6 | 0.00 |
| SiO2-FA3 | −68.0 (−26.4) | −60.7 | −9.6 | 0.01 |
| SiO2-FA4 | −80.5 (−27.4) | −74.2 | −21.3 | 0.67 |
| SiO2-FA5 | −63.3 (−15.6) | −56.8 | −19.3 | 0.30 |