Corrosion protection performance of Laurhydrazide N′-propan-3-one (LHP) adsorbed on zinc surface: A DFT-MD simulation investigation

Utilizing organic inhibitors have been found an effective approach toward corrosion protection of metals and alloys. The corrosion protection performance of Laurhydrazide N′-propan-3-one (LHP) inhibitor adsorbed on the zinc surface is explored by density functional theory (DFT)-based simulations corrected with dispersion forces. After structural relaxations of adsorbed LHP on the zinc surface with various adsorption orientations, it was found that LHP bounded strongly to the zinc slab with parallel orientation in which all hydrocarbon groups and O atoms were placed close to the zinc atoms with interaction energy of -2.449 eV. The validity of DFT results was verified by the MP2. For comparison, the adsorption of H2O was also evaluated and the results showed that LHP bounded to the zinc surface more strongly than the water molecule as a competing entity. The AIM calculations indicated that LHP was attached to the zinc surface by chemical bond formation between O and Zn. Furthermore, the superior corrosion protection performance of LHP coated Zn surface was demonstrated with DFT-based molecular dynamics simulation (MD) at environmental conditions and various temperatures. Our simulation results provide molecular interpretations on the interaction properties of coated inhibitors on metal surfaces and protection behavior of similar compounds and hope to benefit for developing suitable inhibitors in corrosion technology.