Theoretically Screening of Carbon Dots As Corrosion Inhibitor: Effect of Size and Shape, Functional Group, and Nitrogen Doping

The environmental-friendly corrosion inhibitors have been a hot topic in research. The corrosion inhibition performance of pure carbon dots (CDs), CDs functionalized by different functional groups, and N doped CDs (N–CDs) are introduced in this study. The parameters for predicting the inhibition performance and adsorption behaviors of CDs are investigated by density functional theory (DFT) calculation and molecular dynamics (MD) simulation. By considering the effects of shape and size, the functional groups, and N doping on the corrosion inhibition performance of CDs, the CDs with better predicted inhibition performance are screened. Besides, the interactions between functionalized N–CDs and the Fe(100) surface are explored. The results indicate that both N doping and the functionalization can improve the corrosion inhibition performance of CDs in a certain extent, especially when the two effect work together to show the best enhancement.