Kinetic investigation of Sulfur corrosion: first principles calculations

The expressions of two important kinetic parameters (chemical activation energy of electrode reaction and absolute potential of equilibrium state) that determine the reaction rate during the anodic dissolution reaction are derived from the thermodynamic and kinetic relationships of the anodic dissolution reaction, the relationship between absolute potential and current density in the anode dissolution process is constructed. Under the framework of first principles, the calculation model of the electrochemical corrosion anodic dissolution reaction is proposed. Density functional theory study of the process of dissolving Fe atoms from the surface of Fe(111) alloy models in vacuum and explicit water molecules. The addition of water molecules and sulfur atoms promotes charge transfer during dissolution and increases the corrosion rate, while water molecules reduce the work function, while S goes increases the work function. Through the corrosion current density model of activation energy, the role of alloy dissolution kinetics with different alloys added was explored. The analysis shows that the addition of Mn and Cr can greatly reduce the anodic corrosion rate and increase the corrosion resistance of Fe.