使用分子建模方法对掺铬铁（Fe）进行硫化物（HS）腐蚀建模。
Sulfide (HS) Corrosion Modeling of Cr-Doped Iron (Fe) Using a Molecular Modeling Approach.
作者信息
Asif Mohammad, Khan Faisal, Hawboldt Kelly, Anwar Shams
机构信息
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.
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.
出版信息
ACS Omega. 2023 Feb 15;8(8):7395-7406. doi: 10.1021/acsomega.2c05615. eCollection 2023 Feb 28.
This work presents the use of density functional theory to study the adsorption/dissociation mechanism of the HS molecule at the Cr-doped iron (Fe(100)) surface. It is observed that HS 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 HS 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.
这项工作展示了使用密度泛函理论来研究HS分子在Cr掺杂铁（Fe(100)）表面的吸附/解离机制。观察到HS在Cr掺杂的Fe上弱吸附；然而，解离产物强烈化学吸附。与Cr掺杂的Fe相比，HS解离的最可行路径在Fe上更有利。该研究还表明HS解离是一个动力学上容易的过程，并且氢扩散遵循曲折路径。这项研究有助于更好地理解硫化物腐蚀机制及其影响，这将有助于设计有效的防腐蚀涂层。
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