How adsorbed H, O, OH, and Cl affect plain adsorption of imidazole on copper

Small Concentrations of Nacl Help Building Stable Inhibiting Layers from 2,5-Dimercapto-1,3,4-Thiadiazole (Dmtd) on Aa2024-T3

“…The XPS results hence reveal the capability of DMTD (due to acidity increase) and NaCl to remove the native (hydro)oxide layer followed by DMTD deposition with or without oxidation. The observed trend is in good agreement with the EPN and pH evolution shown in Table1 suggesting the dissolution of the native Al (hydro)oxide and its effect on an increased deposition of DMTD at the surface as previously suggested for other alloys [37][38][39] and other inhibitors e.g. MBT [16,17].…”

Unravelling the effects of functional groups on the adsorption of 2-mercaptobenzothiazole on a copper surface: a DFT study

“…In practice, the interaction between MBT and the copper surface may be affected by factors such as solvents, other species in the environment, MBT coverage, surface oxidized state, and applied potential. [58][59][60][61] Therefore, one has to extend the study to include the influences for actual applications.…”

Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations

“…Ab initio computational methods are emerging as an advanced set of tools for the analysis of the adsorption characteristics of corrosion inhibitors on metal surfaces [28,29]. For instance, ab initio DFT simulation of inhibitor-metal interactions can reveal deeper insights into stable adsorption geometries, bonding mechanisms, and the adsorption strength and electronic properties of interacting species, which are inaccessible from the abovementioned computational methods [28,29]. Given the large size of many chemical systems, continuous efforts have been made to develop approximated methods to reduce computational complexity.…”