Theoretical and experimental studies on the electrochemical behavior of steel in HCl solution in the presence of two bio-inhibitor mixtures

. The Langmuir model was used to illustrate the adsorption mechanism on the steel surface when physical adsorption occurred. Quantum chemical calculations revealed that the QS-inhibitor adsorbed more effectively onto the metal surface than the OOLE-inhibitor, due in part to a lower energy gap and higher HOMO energy. MD simulation and Monte Carlo calculations further confirmed that the QS-inhibitor was adsorbed on the Fe (110) surface with higher adsorption energy than the OOLE-inhibitor.