Experimental and Computational Investigation of Novel Triazole-Pyrazole Derivative as a Synthetic Corrosion Inhibitor for M-Steel in 1.0M HCl

Abstract

TzPz, a newly synthesized ethyl 2-(3-(3,5-dimethyl-1H-pyrazol1-yl)-H-1,2,4-triazol-1-yl) ethan-ol, was evaluated as a mild steel corrosion inhibitor in 1.0 HCl environment. The synthesis objective for this type of molecule-type was to create a triazole-based molecule with a simple yet effective structure, as well as to increase the number of nitrogen donors to boost adsorption affinities at the metal surface. This investigation began with electrochemical techniques such as EIS & PDP. The results obtained suggest that TzPz is a good inhibitor, with a maximal effectiveness (91.9%) at 303 K. The inhibitory efficacy increases dramatically with increasing concentration and decreases with increasing temperature. According to electrochemical data, TzPz functions as a mixed inhibitor, and the corrosion process is controlled by charge transfer. In addition, the adsorption isotherm adheres to the Langmuir model. UV-visible spectroscopy is used to evaluate the probability of Fe-inhibitory molecule interactions. Theoretical calculations using the DFT technique were performed and discussed for the molecule TzPz in order to understand its interfacial approach and compare them to experimental data.

Keywords

• pyrazole-triazole
• m-steel
• eis/pdp techniques
• theoretical calculation