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Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study
Li, K; Zhao, YL; Deng, J; He, CH; Ding, SJ; Shi, WQ; Shi WQ(石伟群)
2016
发表期刊ACTA PHYSICO-CHIMICA SINICA
卷号32期号:9页码:2264-2270
摘要The adsorption behavior of radioiodine (I-2) molecules on three different low-index surfaces of cuprous oxide (Cu2O) was systematically investigated using first-principles density functional calculations with periodic slab models. The role of typical surface adsorption sites was evaluated by calculating structural parameters of the adsorption configurations and energy features. Moderate geometry relaxation of the three low-index surfaces was observed. The results of geometry optimization and total energy calculations indicated that the Cu2O(100) and (111) surfaces exhibit higher reactivity towards I-2 adsorption than the Cu2O(110) surface. The surface oxygen site (O-s) was determined to be the most favorable adsorption site on the Cu2O(100) surface, while the coordinatively unsaturated copper site (Cu-cus) was energetically preferred on the Cu2O(111) surface. In addition, the electronic structure information for several typical configurations were explored to explain the detailed interaction mechanism of adsorbed systems.
文章类型期刊论文
关键词Radioiodine molecule Cu2O Surface adsorption Low-index surface Density functional theory calculation
DOI10.3866/PKU.WHXB201606141
关键词[WOS]INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; ULTRASOFT PSEUDOPOTENTIALS ; RADIOACTIVE IODINE ; CU2O(111) SURFACE ; EFFICIENT ; SORPTION ; CAPTURE ; ENERGY ; TRANSITION
语种英语
WOS类目Chemistry, Physical
WOS记录号WOS:000384632000017
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/260382
专题多学科研究中心
作者单位中国科学院高能物理研究所
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GB/T 7714
Li, K,Zhao, YL,Deng, J,et al. Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study[J]. ACTA PHYSICO-CHIMICA SINICA,2016,32(9):2264-2270.
APA Li, K.,Zhao, YL.,Deng, J.,He, CH.,Ding, SJ.,...&石伟群.(2016).Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study.ACTA PHYSICO-CHIMICA SINICA,32(9),2264-2270.
MLA Li, K,et al."Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study".ACTA PHYSICO-CHIMICA SINICA 32.9(2016):2264-2270.
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