Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7895416 | Corrosion Science | 2015 | 35 Pages |
Abstract
Four different bis-benzimidazole (BBI) derivatives, tested as potential corrosion inhibitors for mild steel in 1Â M HCl, have revealed good inhibition efficiency for long period of exposure. Inhibitors impart high resistance towards charge transfer across metal-electrolyte interface and behave broadly as mixed type. DFT calculations are used to correlate inhibition potentiality with intrinsic molecular parameters. From the optimized geometry of BBI derivatives, electron distribution in HOMO and LUMO and Fukui indices of each atom, possible modes of interaction of BBI derivatives with mild steel surface have been predicted. Energy corresponding to inhibitor-metal surface interaction is evaluated following molecular dynamics simulation.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Alokdut Dutta, Sourav Kr. Saha, Priyabrata Banerjee, Dipankar Sukul,