Research Article
A Study of 1-Benzyl-3-phenyl-2-thiourea as an Effective Steel Corrosion Inhibitor in 1.0 M HCl Solution
Table 7
Energy values (kcal.mol−1) of inhibitor molecule adsorption on the Fe (110) surface in acidic solution.
| | | Etot | Esurf+sol | Einh | Eint | Ebind |
| | Fe (110) + BPTU | 2114.98 | 2038.88 | 635.58 | −559.48 | 559.48 | | Fe (110) + URO | 2104.42 | 2038.88 | 617.55 | −552.01 | 552.01 | | Fe (110) + pBPTU-S1 | 2116.06 | 2038.88 | 640.60 | −563.42 | 563.42 | | Fe (110) + pURO-N | 2105.64 | 2038.88 | 620.08 | −553.32 | 553.32 |
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