2-Cyanopyridine as a corrosion inhibitor for mild steel : An in silico study

• The corrosion of mild steel in service environments is a complex and random phenomenon. Using inhibitors is a simple, inexpensive, and effective anticorrosion approach. In this work, the inhibition performance of 2-Cyanopyridine (CP) against the corrosion of mild steel in acid solution was investigated by means of computer simulation. Some key properties such as solubility, toxicity were calculated and analyzed. Density functional theory (DFT) calculations was employed to gain insights into the adsorption behavior and inhibition mechanism leading to the formation of a protective film. Our findings will contribute to the development and application of novel corrosion inhibitors.

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Kemiteknik -- Korrosionsteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Chemical Engineering -- Corrosion Engineering (hsv//eng)

Nyckelord

2-Cyanopyridine

Corrosion Inhibitor

Mild steel

Theoretical Simulation

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