Chemical interaction, self-ordering and corrosion inhibition properties of 2-mercaptobenzothiazole monolayers: DFT atomistic modeling on metallic copper
Source abstract
Abstract
DFT calculations bringing atomic scale insight into the corrosion inhibition properties of 2-mercaptobenzothiazole on copper are reported. Energetic and electronic analysis show that both the thione and thiolate conformers strongly chemisorb on oxide-free Cu(110) surfaces and can self-order to form dense and stable organic barriers saturating all Cu atoms of the topmost metal plane. Increasing monolayer density occurs at the cost of the metal and molecule deformations, but the energy loss is compensated by the layer cohesion energy. The copper vacancy creation energy is higher with thiolate than with thione monolayers, indicating more efficient mitigation of dissolution by adsorbed thiolate.
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Research context
OpenAlex topics: Corrosion Behavior and Inhibition · Molecular Junctions and Nanostructures · Electrocatalysts for Energy Conversion
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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