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

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.

authors

• Anwar, Saira
• Khan, Faisal

published proceedings

• ACS Omega

author list (cited authors)

• Asif, M., Khan, F., Hawboldt, K., & Anwar, S.

citation count

• 0

complete list of authors

• Asif, Mohammad||Khan, Faisal||Hawboldt, Kelly||Anwar, Shams

publication date

• February 2023

publisher

• American Chemical Society (ACS)  Publisher

published in

• ACS Omega  Journal

PubMed Central ID

• 36872987

Digital Object Identifier (DOI)

• 10.1021/acsomega.2c05615

start page

• 7395

end page

• 7406

volume

• 8

issue

• 8

URL

• http://dx.doi.org/10.1021/acsomega.2c05615