Adsorption behavior and corrosion inhibition performance of tetrazolium derivatives on electrolytic copper foil surface

The development of chromate-based post-treatment methods has been limited mainly due to their toxicity, thus it is essential to explore environmentally friendly corrosion inhibitors for electrolytic copper foil. Herein, we evaluated three tetrazolium compounds (tetrazolium, 5-methyl-tetrazolium, and 5-amino-tetrazolium) as potential corrosion inhibitors for electrolytic copper foil, and explored their adsorption behavior onto the copper foil surface and their efficiency in inhibiting corrosion when exposed to a 3.5 wt% NaCl solution. Density functional theory calculations provide insights into the relationship between the molecular structure of the inhibitors and their corrosion inhibition efficiency. Furthermore, molecular dynamics simulations elucidate the adsorption behavior of these inhibitors on copper surfaces under solvation conditions. Notably, the 5-aminotetrazolium molecule exhibits the most stable chemisorption on the Cu(1 1 1) surface. Finally, both electrochemical tests and antioxidation experiments confirm that ATZ is the most effective corrosion inhibitor with a corrosion inhibition efficiency (eta) of 93.09%, consistent with theoretical predictions. This study highlights the potential application of the tetrazolium derivative 5-amino-tetrazolium in environmentally friendly and chromium-free post-treatment of electrolytic copper foil surfaces.