Molecular level investigation of the interaction of cerium dioxide layer on steel substrate used in refrigerating systems

The use of cerium coating in corrosion inhibition of refrigerating systems provides an environmentally acceptable approach than the traditional chromium coating which is restricted. However the integrity of the films produced by cerium coatings is still a matter of concern and active research. The simulations presented here are, to our knowledge, the first atomistic simulation of cerium dioxide coating on steel substrate. Although some approximations were made, this does provide a starting point that can be refined in future efforts. The interactions between the cerium dioxide molecules favor dense packed films rather than isolated molecules on Fe (111) surface.