Towards a Deeper Understanding of the Anticorrosive Properties of Hydrazine Derivatives in Acid Medium: Experimental, DFT and MD Simulation Assessment

The corrosion inhibition properties of two compounds namely, 1,2-dibenzylidenehydrazine (C1) and 1,2-bis(1-phenylethylidene)hydrazine (C2) for mild steel (MS) in 1.0 M HCl were studied by using weight loss, electrochemical techniques, density functional theory (DFT), and molecular dynamic (MD) simulations. Experimental results show that both C1 and C2 behave as mixed-type inhibitors. Both inhibitors showed efficient binding with metal surface. With C1 exhibiting the highest inhibition efficiency, resulting in low double layer capacitance and a high polarization resistance. The mechanism of inhibition action of the studied compounds was discussed in the light of the DFT and MD simulations studies. MD simulation revealed a nearly flat configuration for the C1 molecule on the metal surface, with more negative interaction energy in comparison to C2. Theoretical results are in line with the experimental results. (C) The Minerals, Metals & Materials Society and ASM International 2018