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Updated: Aug 8, 2025

Determining the Chemical Composition of Corrosion Inhibitor/Metal Interfaces with XPS: Minimizing Post Immersion Oxidation
Published on: March 15, 2017
Sulfide (H2S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach
Mohammad Asif1, Faisal Khan2, Kelly Hawboldt1
1Centre for Risk, Integrity and Safety Engineering (C-RISE) Faculty of Engineering and Applied Science, Memorial University of Newfoundland, St. John's, Newfoundland A1B 3X5, Canada.
Abstract:
This work presents the use of density functional theory to study the adsorption/dissociation mechanism of the H2S molecule at the Cr-doped iron (Fe(100)) surface. It is observed that H2S is weakly adsorbed on Cr-doped Fe; however, the dissociated products are strongly chemisorbed. The most feasible path for disassociation of HS is favorable at Fe compared to Cr-doped Fe. This study also shows that H2S dissociation is a kinetically facile process, and the hydrogen diffusion follows the tortuous path. This study helps better understand the sulfide corrosion mechanism and its impact, which would help design effective corrosion prevention coatings.
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Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Formation of Complex Ions
Corrosion
Properties of Transition Metals
Preparation and Reactions of Sulfides
Molecular Models