DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media

The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2, 4-dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. novel shows with an inhibitory efficiency value 99.4 percent at 150 ppm, carbon steel medium is effectively inhibited, according to results. influence temperature on prevention was studied using adsorption parameters activation thermodynamics. creates a protective layer over metallic that separates metal from harsh acid thereby protects it destructive disintegration, AFM study. experimental findings are supported by theoretical method density functional theory (DFT) B3LYP/6-311 ++G basis set for inhibitor.