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

被引：2
|
作者：
Asif, Mohammad [1 ]
Khan, Faisal [2 ]
Hawboldt, Kelly [1 ]
Anwar, Shams [1 ]
机构：
[1] Mem Univ Newfoundland, Fac Engn & Appl Sci, Ctr Risk Integr & Safety Engn C RISE, St John, NF A1B 3X5, Canada
[2] Texas A&M Univ, Mary Kay OConnor Proc Safety Ctr MKOPSC, Artie McFerrin Dept Chem Engn, College Stn, TX 77843 USA
来源：
ACS OMEGA | 2023年 / 8卷 / 08期
关键词：
OXYGEN-ADSORPTION; SURFACE; DISSOCIATION; HYDROGEN; FE(100); STEEL; DIFFUSION; OXIDATION; ENVIRONMENTS; SULFUR;
D O I：
10.1021/acsomega.2c05615
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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.
引用
收藏
页码：7395 / 7406
页数：12
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