Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach

[Image: see text] This work presents the use of density functional theory to study the adsorption/dissociation mechanism of the H(2)S molecule at the Cr-doped iron (Fe(100)) surface. It is observed that H(2)S is weakly adsorbed on Cr-doped Fe; however, the dissociated products are strongly chemisorb...

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Autores principales: Asif, Mohammad, Khan, Faisal, Hawboldt, Kelly, Anwar, Shams
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979321/
https://www.ncbi.nlm.nih.gov/pubmed/36872987
http://dx.doi.org/10.1021/acsomega.2c05615
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author Asif, Mohammad
Khan, Faisal
Hawboldt, Kelly
Anwar, Shams
author_facet Asif, Mohammad
Khan, Faisal
Hawboldt, Kelly
Anwar, Shams
author_sort Asif, Mohammad
collection PubMed
description [Image: see text] This work presents the use of density functional theory to study the adsorption/dissociation mechanism of the H(2)S molecule at the Cr-doped iron (Fe(100)) surface. It is observed that H(2)S 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 H(2)S 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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spelling pubmed-99793212023-03-03 Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach Asif, Mohammad Khan, Faisal Hawboldt, Kelly Anwar, Shams ACS Omega [Image: see text] This work presents the use of density functional theory to study the adsorption/dissociation mechanism of the H(2)S molecule at the Cr-doped iron (Fe(100)) surface. It is observed that H(2)S 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 H(2)S 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. American Chemical Society 2023-02-15 /pmc/articles/PMC9979321/ /pubmed/36872987 http://dx.doi.org/10.1021/acsomega.2c05615 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Asif, Mohammad
Khan, Faisal
Hawboldt, Kelly
Anwar, Shams
Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach
title Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach
title_full Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach
title_fullStr Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach
title_full_unstemmed Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach
title_short Sulfide (H(2)S) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach
title_sort sulfide (h(2)s) corrosion modeling of cr-doped iron (fe) using a molecular modeling approach
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979321/
https://www.ncbi.nlm.nih.gov/pubmed/36872987
http://dx.doi.org/10.1021/acsomega.2c05615
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