Corrosion mitigation characteristics of some novel organoselenium thiourea derivatives for acid pickling of C1018 steel via experimental and theoretical study

Two organoselenium thiourea derivatives, 1-(4-(methylselanyl)phenyl)-3-phenylthiourea ( DS036 ) and 1-(4-(benzylselanyl)phenyl)-3-phenylthiourea ( DS038 ) were produced and categorized using FTIR and NMR ( 1 H and 13 C). The effectiveness of the above two compounds as C-steel corrosion inhibitors in molar HCl was evaluated using the potentiodynamic polarization (PD) and electrochemical impedance spectroscopy (EIS) techniques. PD findings indicate that DS036 and DS038 have mixed-type features. EIS results show that growing their dose not only changes the polarization resistance of C-steel from 18.53 to 363.64 and 463.15 Ω cm 2 but also alters the double layer capacitance from 710.9 to 49.7 and 20.5 μF cm −2 in the occurrence of 1.0 mM of DS036 and DS038 , respectively. At a 1.0 mM dose, the organoselenium thiourea derivatives displayed the highest inhibition efficiency of 96.65% and 98.54%. The inhibitory molecule adsorption proceeded along the Langmuir isotherm on the steel substrate. The adsorption-free energy of the adsorption process was also intended and indicated a combined chemical and physical adsorption on the C-steel interface. FE-SEM studies support the adsorption and protective abilities of the OSe-based molecule inhibitor systems. In Silico calculations (DFT and MC simulations) explored the attraction between the studied organoselenium thiourea derivatives and corrosive solution anions on a Fe (110) surface. The obtained results show that these compounds can make a suitable preventing surface and control the corrosion rate.