Corrosion protection performance of eco-friendly inhibitor for zinc metal surface: Computational modeling

Abstract

In order to tackle the prevalent problem of material degradation, it is essential to explore eco-friendly corrosion inhibitors which are benign. The current study carries out an in-depth computational analysis of two amino acids, namely arginine (Arg) and proline (Pro) to assess their as sustainable inhibitors for preventing zinc surface corrosion. The current piece of research investigated both the local and global chemical reactivity along with binding interactions of Pro and Arg with the surface of Zn (110) model by performing DFT calculations using the functional B3LYP/6–311 + G(d,p) and by performing self-consistent-charge density-functional tight-binding (SCC-DFTB) simulations. Based on the results, Arg exhibited noticeable adhesion characteristics, as revealed by its bonding and electronic properties. Based upon the SCC-DFTB simulations, covalent linkages were formed between the Zn atoms and these phytochemicals. The adhesion energy of Arg on the surface of Zn (1 1 0) model is calculated to be −2.531 eV, whereas this value is estimated to be approximately −0.907 eV for Pro. Additionally, the band gap reduction for Arg and Pro was found to be 4.689 and 5.811 eV, respectively. The greater band gap reduction observed for Arg indicates a more effective interaction with Zn (1 1 0) model. The study highlights the effectiveness of Arg in inhibiting corrosion and offers a detailed insight into how it interacts at a molecular level. This opens up opportunities for more in-depth research and practical use in environmentally friendly corrosion prevention methods.