Technological advances have led to sophisticated computer software and programs, along with
mathematical and experimental techniques, to envisage corrosion inhibition. Using potentiodynamic
polarization measurements, weight loss techniques and quantum chemical calculations, the corrosion
inhibition of mild steel was explored in 1 M HCl by employing novel inhibitor starch nanocrystals
(SNCs). The structures of starch and its nanocrystals were investigated by FESEM, FTIR, AFM and
TEM techniques. In presence of 0.5 g/L SNCs at 293 K, the maximum inhibition efficiency (%IE) was
67%. The results showed that the novel SNC inhibitor follows the Temkin adsorption isotherm. The
activation energy, Gibbs free energy, enthalpy and entropy of adsorption were calculated. Quantum
chemical calculations further helped to understand the SNC inhibition mechanism through density
functional theory (DFT) to estimate possible active centres that could be responsible for SNC adsorption
on the surface of mild steel. Moreover, quantum chemical descriptors were computed. The findings
indicated that SNCs show a high efficiency for corrosion inhibition.