New insights into adsorption bonding of imidazole: A viable C2–H bond cleavage on copper surfaces

Study Of Mercaptobenzimidazoles As Inhibitors For Copper Corrosion: Down to the Molecular Scale

“…18,[24][25][26] Molecular simulations have provided valuable information at the atomic level regarding the molecular adsorption probabilities and corresponding bonding energies of organic inhibitors to copper. [27][28][29][30][31][32][33][34][35][36][37] Despite considerable efforts devoted to unravel the mechanisms of copper corrosion inhibition by a large variety of organic molecules, there is a need to provide a unified picture combining in situ nanoscale z E-mail: frank.renner@uhasselt.be experiments and molecular simulations and further link the nanoscale information to macroscale corrosion inhibition efficiency. 3 To this end, atomic force microscopy (AFM), and more specifically AFM-based force spectroscopy, is a versatile tool to study surface−molecular interactions in situ at a nanoscale level and evaluate molecular film stability.…”

Structure and Dynamics of Aqueous 2-Aminothiazole/NaCl Electrolytes at Electrified Interfaces

“…This observation is in agreement with previous computational studies in corrosion science that report a parallel orientation of aromatic molecules at unelectrified metal interfaces due to maximized coordination and back bonding. , Contrarily, at the anode, the dipole of the molecules predominantly aligns with the electric field to a perpendicular positioning with the aminothiazole functionality facing toward the graphene. This orientation is also common in periodic, static DFT studies where highly organized inhibitor monolayers in the IHP are investigated. ,− …”

“…Here, two inhibitory processes can be distinguished in general: (a) the competitive IHP adsorption of a corrosive species or the inhibitor and (b) the mechanical OHP blocking film preventing corrosive species to reach the surface of a substrate . So far, the modeling of (b) and its inhibitor–inhibitor and inhibitor–electrolyte interactions has mostly been considered for molecules specifically designed to act as surfactants. − Instead, most computational studies focus on process (a) and model the inhibitor–surface interactions. ,,− Corrosion inhibition efficiency is often exclusively correlated with the electronic properties of a molecule. , Recently, Deng et al introduced 2-amino-4-methylthiazole (2AT-Me) as a potential corrosion inhibitor for zinc galvanized steel and compared it to the structurally related compounds 2-aminothiazole (2AT-H), 2-amino-4- iso -propylmethylthiazole (2AT-iPr), and 2-amino-4- tert -butylthiazole (2AT-tBu) with nearly identical electronic properties (Figure ). It was demonstrated that the corrosion inhibitive performance is strongly related to the varying hydrophobicity of 2AT-R (R = H, Me, iPr, tBu) and, therefore, predominantly dependent on inhibitor–electrolyte interactions.…”

Formation of triazole inhibitive film on copper surface by click assembly in presence of Cu2S quantum dots

“…Superior properties of copper alloys such as structural and mechanical strengths make it as a very crucial material in various industrial applications 1,2 . However, copper and its alloys are vulnerable to corrosion in erosive medium 3,4 . The use of corrosion inhibitors is one of the most effective, practical, and inexpensive strategies to protect metals 5–7 .…”