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Study of interaction between radioactive nuclides and graphite surface by the first-principles and statistic physics

机译：用第一性原理和统计物理学研究放射性核素与石墨表面的相互作用

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摘要

The adsorption and desorption of four kinds of main radioactive productions (cesium, iodine, strontium and silver) on graphite surface in high temperature gas cooled reactors (HTGRs) have been studied. Using the first-principles density-functional theory, adsorptive geometry, energy and electron structure on the perfect and defective graphite surfaces have been calculated. It turns out that the adsorption of Cs, I and Sr atoms belongs to chemisorption while the adsorption of Ag is a pure physisorption. When introducing a vacancy in graphite surface, nuclide adatoms will be trapped by the vacancy and form chemical bonds with three nearest neighbor carbon atoms, leading to significant increase of the adsorption energy. In addition, a model of grand canonical ensemble is employed to deduce the adsorption rate as a function of temperature and partial pressure of nuclides produced. The transition temperate from adsorption to desorption of nuclides on graphite surface is defined as the inflexion point of the adsorption rate and its variation with nuclide density is obtained.
机译：研究了高温气冷堆（HTGR）中四种主要放射性产物（铯，碘，锶和银）在石墨表面的吸附和解吸。使用第一原理密度泛函理论，已经计算出了完美和有缺陷的石墨表面上的吸附几何结构，能量和电子结构。结果表明，Cs，I和Sr原子的吸附属于化学吸附，而Ag的吸附是纯物理吸附。当在石墨表面引入空位时，核吸附原子将被空位捕获并与三个最近的相邻碳原子形成化学键，从而导致吸附能显着增加。此外，采用大正则集合模型推导了吸附速率与所产生核素的温度和分压的函数关系。石墨表面从核素的吸附到解吸的转变温度被定义为吸附速率的拐点，并得出其随核素密度的变化。

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  • 来源
    《Applied Surface Science》 |2013年第ptab期|278-286|共9页
  • 作者

    Xiaofeng Luo; Chao Fang; Xin Li; Wensheng Lai; Lifeng Sun; Tongxiang Liang;

  • 作者单位

    Advanced Material Laboratory, School of Materials Science & Engineering, Tsinghua University, Beijing 100084, PR China;

    Advanced Material Laboratory, School of Materials Science & Engineering, Tsinghua University, Beijing 100084, PR China;

    Advanced Material Laboratory, School of Materials Science & Engineering, Tsinghua University, Beijing 100084, PR China;

    Advanced Material Laboratory, School of Materials Science & Engineering, Tsinghua University, Beijing 100084, PR China;

    Beijing Key Laboratory of Fine Ceramics, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, PR China;

    Beijing Key Laboratory of Fine Ceramics, Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, PR China;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    Adsorption; Graphite surface; The first principle; HTGRs;

    机译：吸附;石墨表面第一原则;高温气冷堆;

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