Sulfide (H2S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach

Mohammad Asif; Faisal Khan; Kelly Hawboldt; Shams Anwar

doi:10.1021/acsomega.2c05615

Sulfide (H₂S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach

ACS Omega. 2023 Feb 15;8(8):7395-7406. doi: 10.1021/acsomega.2c05615. eCollection 2023 Feb 28.

Authors

Mohammad Asif¹, Faisal Khan², Kelly Hawboldt¹, Shams Anwar¹

Affiliations

¹ Centre 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.
² Mary Kay O'Connor Process Safety Center (MKOPSC), Artie McFerrin Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843-3122, United States.

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.