This comprehensive review delves into the realm of green corrosion inhibitors for iron alloys, focusing on a thorough exploration guided by data-driven investigation, density functional theory (DFT) simulations, and experimental validation. Harnessing the potential of plant extracts, this study scrutinizes their effectiveness in mitigating corrosion in iron alloys through a multi-faceted approach. By integrating computational modeling with empirical experimentation, a deeper understanding of the inhibitive mechanisms is achieved, offering insights into their practical application. The review synthesizes findings from diverse studies, elucidating the pivotal role of DFT in predicting inhibitor behavior and optimizing their performance. Furthermore, experimental validation provides crucial validation of theoretical predictions, highlighting the synergistic relationship between simulation and real-world application. Through this journey of exploration, the review underscores the promise of green corrosion inhibitors derived from natural sources, paving the way for sustainable corrosion control practices in the realm of iron alloys.
