Towards rational design of organic copper corrosion inhibitors: High-throughput computational evaluation of standard adsorption Gibbs energy

A high-throughput computational framework is established for automatic computation of standard adsorption Gibbs energies of organic corrosion inhibitors. 272 adsorption energies of 17 corrosion inhibitors on Cu(111) surface were determined. A correlation between adsorption energies and changed Cu-d band centers induced by molecular adsorption is established. Standard adsorption Gibbs energies were derived based on additional thermodynamical and solvation correction. Standard adsorption Gibbs energy cannot be directly correlated with the inhibition efficiency. While some of corrosion inhibitors show a linear correlation between standard adsorption Gibbs energies and inhibition efficiencies, the rest do not due to their orientation-dependent adsorption mechanisms.