Abstract

AbstractIn this study, BF2 complexes of pyridyl‐isoindoline‐1‐ones (BPIO) has been firstly designed and investigated as an excellent corrosion inhibitor for the mild steel in 1 M HCl. The corrosion protection properties of BPIO were studied by using a series of experiments. The results indicated BPIO has excellent inhibition performance, and inhibition efficiency of BPIO reached up to 96.6%. The effects of immersion temperature and time were investigated by weight loss experiments to evaluate the stability of adsorbed BPIO film in protecting steel surface. Based on potentiodynamic polarization studies, BPIO acted as one mixed‐type corrosion inhibitor with predominant anodic effectiveness, and its adsorption on the mild steel follows the Langmuir adsorption isotherm. The values of ΔGads suggested the adsorption of BPIO on the mild steel surface was through a combination of chemisorption and physisorption. The adsorption of BPIO molecules on the steel surface was further identified by the techniques of scanning electron microscopy (SEM) and X‐ray photoelectron spectroscopy (XPS). The quantum chemical calculations based on density functional theory (DFT) and molecular dynamics (MD) simulations were used to optimize the BPIO molecular structure and investigate the inhibitive properties on the theoretical level, which agreed well with the experimental results. Besides, BPIO has been used for the development of water soluble metal antirusting agent.

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