A new insight into corrosion inhibition mechanism of the corrosion inhibitors: review on DFT and MD simulation

The corrosion inhibition performance of the corrosion inhibitors is related to their adsorption behavior on the metals' surface, in general, most of researchers focus on the Langmuir adsorption isotherm to deduce physisorption and chemisorption of corrosion inhibitors, however, which experiences a serious argument in recent years. Furthermore, the famous researchers in corrosion field believe that it is wrong to use the Langmuir adsorption isotherm to determine the adsorption behavior of corrosion inhibitors. Simulation methods such as density functional theory (DFT) and molecular dynamics simulation (MD) are treated as effective tools to deeply insight and gain the adsorption behavior of corrosion inhibitors, which can well illustrate the corrosion inhibition mechanism. The quantum chemical parameters obtained from DFT simulation and adsorption energy calculated from MD simulation could well confirm the physisorption or chemisorption states between the corrosion inhibitor and metal surface. Thus, we systematically review the advantages of DFT and MD simulations in analyzing and probing the corrosion inhibition mechanisms of the corrosion inhibitor.