Approach to elucidate corrosion mechanism on metal surface using first-principles calculations

Igarashi, Takahiro  ; Otani, Kyohei   ; Komatsu, Atsushi ; Kato, Chiaki   ; Sakairi, Masatoshi*

Metal corrosion is a material deterioration phenomenon based on electrochemical reactions on an atomic scale. In this paper, various methods for acquiring physical properties on metal surfaces using first-principles calculations were described. As examples of applying first-principles calculation to metal corrosion, the effect of hydrogen adsorption on the metal surface on the potential change and the effect of cation atoms in the aqueous solution on the corrosion resistance of the metal were reported.