期刊
APPLIED SURFACE SCIENCE
卷 532, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2020.147470
关键词
Adsorption; Metal dusting; Corrosion; Hydrogen sulphide; Catalyst; Density functional theory
类别
资金
- Qatar National Research Fund (QNRF) through the National Priorities Research Program (NPRP) [NPRP10-0105-170118]
The adsorption and dissociation of H2S on Fe surface play a key role in carburization condition and a detailed understanding of the kinetics and rate-determining step of this process from an atomistic modeling perspective will help in understanding better ways of mitigating metal dusting. Hence, we employed first-principles density functional theory with a correction for the long-range interactions to investigate H-2 reaction on Fe (110) surface. We probed the role of orientation of H2S on adsorption energetics, elementary pathways and dissociation barriers on Fe(110) surface. We report the geometries and energetics of an exhaustive set of molecular and fragmented states induced by the different orientations of H2S on Fe (110) surface. Our investigation further revealed that H2S can be either adsorbed as a molecule, as HS + H, or even as H/S/H atoms depending on the orientation of the molecule and the site of adsorption. In addition, we calculated the rate of adsorption and dissociation to resolve the competition between adsorption sites, and found that the complete decomposition can commence from either the long bridge or short bridge sites.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据