Design, synthesis, and evaluation of a pyrazole-based corrosion inhibitor: a computational and experimental study.

ABSTRACT: By employing a synergistic blend of experimental and theoretical methodologies, we investigated the corrosion inhibition efficacy of a synthesized pyrazole derivative (BM-01) in a solution of hydrochloric acid (1 M). We utilized molecular dynamics (MD) simulations, scanning electron microscopy (SEM), density functional theory (DFT), complexation, plus electrochemical impedance spectroscopy (EIS). We conducted weight loss (WL) measurements from 298 to 328 K. Inhibition efficacy reached a maximum at a BM-01 concentration of 10^-3 M, achieving 90.0% (EIS), 90.40% (WL), and 90.38% (potentiodynamic polarization (PDP)). SEM unveiled the shielding of the carbon-steel surface from acid-induced damage by BM-01. The Langmuir adsorption isotherm exhibited a robust fit with a low sum of squa

SUBMITTER: Matine A 

PROVIDER: S-EPMC11502868 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature