Table 7.
The outputs and descriptors calculated by the Monte Carlo simulations for adsorption of DHSiMF and DHSiB on Fe (110) (in kcal/ mol).
| Phase | Inhibitor | Total energy (kcalmol–1) | Adsorption energy (kcalmol–1) | Rigid adsorption energy (kcalmol–1) | Deformation energy (kcalmol–1) | (dEads/dNi) (kcalmol–1) | Binding energy (kcalmol–1) | IE* (%) |
|---|---|---|---|---|---|---|---|---|
| Gas phase | DHSiMF | − 320.190 | − 2546.808 | − 264.788 | − 2282.020 | − 2546.808 | 2546.808 | 98.05 |
| DHSiB | − 259.264 | − 1651.987 | − 218.506 | 1433.481 | − 1651.987 | 1651.987 | 93.27 | |
| DHSiMF –2H+ | − 305.284 | − 1720.765 | − 251.223 | − 1469.541 | − 1720.765 | 1720.765 | 98.05 | |
| DHSiB -2H+ | − 241.076 | − 1708.202 | − 208.524 | − 1499.677 | − 1708.202 | 1708.202 | 93.27 | |
| Aqueous phase | DHSiMF | − 6018.713 | − 7559.676 | − 6090.718 | − 1468.958 | − 1568.675 | 1568.675 | 98.05 |
| DHSiB | − 6063.318 | − 7615.510 | − 6149.432 | − 1466.078 | − 1510.379 | 1510.379 | 93.27 | |
| DHSiMF –2H+ | − 5663.332 | − 7292.963 | − 5765.960 | − 1527.003 | − 1711.156 | 1711.156 | 98.05 | |
| DHSiB -2H+ | − 5747.798 | − 7325.785 | − 5819.061 | − 1506.724 | − 1652.457 | 1652.457 | 93.27 |