Density Functional Theory Analysis of Chromium Doped on Fe(00ī) Plane Five Typical Corrosive Particles

Abstract

The corrosive effects of five typical particles, namely Cl-, OH-, NO3 -, SO4 2- and H3O+, were investigated by using the Density Functional Theory (DFT). Based on theoretical calculations, the Fe(00ī) Cr plane was implemented with corrosive particles to examine their interaction comparing with fresh Fe(00ī) plane. The changes of bond length, bond angle, population, transferring electrons, as well as the contribution of the density of states (DOS) were studied and interpreted. Through interactive analysis of the electronic structures and typical properties, it was revealed that all five types of particles have strong and corrosive capacity on the plane and the erosive abilities of variety of interactions follow the decreasing order of H3O+ > SO4 2- > NO3 - >OH- > Cl-. Furthermore, under the circumstance of H3O+, average bond length of marginal Fe-Fe on Fe(00ī) Cr facet was shorter than that on Fe(00ī) facet, which manifested that the Cr atom is of anti-corrosive property. In addition, the erosive ions have a certain effect on the substrate Fe surface, homologously, essentially doping of Cr atom on Fe(00ī) plane has varying degrees of influences on the electronic structure and orbital overlapping of varieties of corrosive ions.