1. First-principles density functional study of iodine molecule adsorption on stable CuS surfaces.
- Author
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You, Wanjiang, Zou, Hao, Wang, Xiaoqiang, Wang, Lielin, Pan, Ning, and Xiang, Fang
- Subjects
DENSITY functional theory ,IODINE isotopes ,NUCLEAR fuels ,SURFACE defects ,SPENT reactor fuels - Abstract
Hollow site and Cu top site emerged as the primary adsorption sites, with the initial relative positions of I 2 molecules relative to the surface influencing adsorption effectiveness. [Display omitted] • Efficient iodine removal: This study targets radioactive gaseous iodine from spent nuclear fuel. • Strong adsorption: CuS surfaces show excellent adsorption capabilities for iodine molecules. • Defect impact: Surface defects significantly enhance I 2 binding compared to pristine CuS. • Mechanism differences: Cu and S vacancy defects exhibit distinct effects on I 2 adsorption mechanisms. The present work investigated the adsorption of gaseous iodine molecules (I 2) on stable CuS surface, which has demonstrated excellent performance as an adsorbent for I 2 removal, with first-principles density functional theory (DFT). In this work, a pair of asymmetric surfaces (marked as slab1 and slab2) formed by breaking the weakest bond along (0 0 1) direction are chosen to present CuS surfaces. The findings indicate that the adsorption of I 2 molecules on the pristine CuS(0 0 1) surface is relatively weak, while surface defects significantly enhance the binding strength of I 2. In particular, S-vacancy CuS(0 0 1) surfaces exhibit considerably higher adsorption energy for I 2 compared to Cu-vacancy surfaces. We found that the hollow and Cu-top sites are typically the dominant adsorption sites, and the initial orientation of I 2 relative to the surface also influences the adsorption performance. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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