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
相关论文
共 50 条
  • [21] Detailed kinetic modeling of H2S formation during fuel-rich combustion of pulverized coal
    Ma, Honghe
    Lv, Sichen
    Zhou, Lu
    Chew, Jia Wei
    Zhao, Jun
    FUEL PROCESSING TECHNOLOGY, 2020, 199
  • [22] Low-concentration detection of H 2 S using temperature-dependent Cr-doped cobalt-oxide gas sensors
    Manikandan, V.
    Ayyannan, G.
    Mane, Rajaram S.
    Petrila, Iulian
    Selvaraj, Manickam
    Crapnell, Robert D.
    Banks, Craig E.
    JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 2024, 12 (03):
  • [23] Sulfide stress corrosion study of a super martensitic stainless steel in H2S sour environments: Metallic sulfides formation and hydrogen embrittlement
    Monnot, Martin
    Nogueira, Ricardo P.
    Roche, Virginie
    Berthome, Gregory
    Chauveau, Eric
    Estevez, Rafael
    Mantel, Marc
    APPLIED SURFACE SCIENCE, 2017, 394 : 132 - 141
  • [24] Influence of H2S on the general corrosion and sulfide stress cracking of pipelines steels for supercritical CO2 transportation
    Li, Kaiyang
    Zeng, Yimin
    Luo, Jing-Li
    CORROSION SCIENCE, 2021, 190
  • [25] Corrosion of Hot-dip Aluminized 9Cr-1Mo Steel in N2/0.1%H2S Gas
    Abro, Muhammad Ali
    Hahn, Junhee
    Lee, Dong Bok
    KOREAN JOURNAL OF METALS AND MATERIALS, 2019, 57 (04): : 236 - 244
  • [26] Electrochemical Modeling and Performance Assessment of H2S/Air Solid Oxide Fuel Cell
    Sezer, Nurettin
    Khalid, Farrukh
    Bicer, Yusuf
    Koc, Muammer
    ENERGY TECHNOLOGY, 2020, 8 (12)
  • [27] Corrosion of Fe-(9∼37) wt. %Cr Alloys at 700-800 °C in (N2, H2O, H2S)-Mixed Gas
    Kim, Min Jung
    Abro, Muhammad Ali
    Lee, Dong Bok
    METALS, 2016, 6 (11):
  • [28] Activation of H2S by Atomic Cr, Mn, and Fe: Matrix Infrared Spectra and Quantum Chemical Calculations
    Zhao, Jie
    Wang, Xuefeng
    ACS OMEGA, 2022, 7 (33): : 29337 - 29343
  • [29] Construction of Fe-doped TiO2_ x ultrathin nanosheets with rich oxygen vacancies for highly efficient oxidation of H2S
    Zheng, Xiaohai
    Li, Yanli
    You, Weilong
    Lei, Ganchang
    Cao, Yanning
    Zhang, Yongfan
    Jiang, Lilong
    CHEMICAL ENGINEERING JOURNAL, 2022, 430
  • [30] First principles molecular dynamics simulations of H2S dissociation on Fe (111) in aqueous environments
    He, Yang
    Zhao, Xiong
    Chen, Changfeng
    Yu, Haobo
    APPLIED SURFACE SCIENCE, 2021, 554
12345