Abstract
Hydrous Cr2O3 and Fe2O3 surfaces without and with substitutional molybdenum were simulated by DFT modelling to investigate at the atomic scale the role of Mo in improving the corrosion resistance of passive films on stainless steels. The surface structures most energetically favoured were determined in the conditions of interest. For surfaces with a high degree of hydroxylation, the preferential location of substitutional Mo is just under the hydroxyl groups, in agreement with the experimental observations. The substitution by Mo is exothermic and Mo preferentially substitutes in Fe- than in Cr-rich zone of the inner barrier layer of passive films.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
