Table 8 The calculated descriptors (kcal/mol) of Fatty acid on Fe (100).
Inhibitor energy | Myristic acid (C14:0) | Palmitoleic acid (C16:1) | Palmitic acid (C16:0) | Stearic acid (C18:0) |
|---|---|---|---|---|
Total energy | − 25.02 | − 19.70 | − 25.02 | − 33.12 |
Adsorption energy | − 3.50 | − 4.178 | − 4.50 | − 4.99 |
Rigid adsorption energy | − 37.70 | − 35.64 | − 71.01 | − 49.68 |
dEad/dNi | − 4.50 | − 5.17 | − 6.17 | − 5.99 |
