DFT study of the adsorption of the corrosion inhibitor 2-mercaptoimidazole onto Fe(1Â 0Â 0) surface

- Work functions and surface energies for a set of iron surfaces were obtained by DFT.
- Fe(1 0 0) surface was chosen to address the adsorption study of 2-mercaptoimidazole.
- 2-Mercaptoimidazole adsorbs planarly onto Fe(1 0 0) with −1.26 eV as adsorption energy.
- Deprotonation of the thiol group and dropping of the entire thiol group were found too.
- 2-Mercaptoimidazole received 0.88 of an electron mainly through its aromatic ring.