Table 11 The MC simulation data for the adsorption of the KB1 and KB2 on Fe (110).
Structures | Adsorption energy/kcal mol− 1 | Rigid adsorption energy/kcal mol− 1 | Deformation energy/kcal mol− 1 | dEads/dNi: inhibitor, kcal mol− 1 | dEads/dNi: water, kcal mol− 1 |
|---|---|---|---|---|---|
Fe (1 1 0) KB1 Water | − 3030.47 | − 3181.06 | 150.59 | − 142.41 | − 7.75 |
Fe (1 1 0) KB2 Water | − 3083.62 | − 3240.13 | 156.51 | − 172.48 | − 7.54 |
