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Encapsulation of volatile fission products by the intermetallic electride Sr3CrN3:e–.

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Title: Encapsulation of volatile fission products by the intermetallic electride Sr3CrN3:e–.
Authors: Kuganathan, Navaratnarajah, Grimes, Robin W., Chroneos, Alexander
Source: Journal of Applied Physics; 3/14/2025, Vol. 137 Issue 10, p1-10, 10p
Subject Terms: REACTOR fuel reprocessing, FISSION products, EXCESS electrons, DENSITY functional theory, ELECTRON traps, RUBIDIUM
Abstract: Electrides are characterized by their unique structural architectures, where excess electrons are trapped in specific sites such as cages, channels, or layers within the lattice. The trapped electrons have significant potential for trapping volatile fission products, especially anionic species such as Br, I, and Te, released during spent nuclear fuel reprocessing. Here, density functional theory simulations are used to investigate the encapsulation efficacy of various volatile fission products, including Kr, Xe, Br, I, Te, Rb, and Cs, in a recently identified one-dimensional Sr3CrN3:e− electride and compare to values in Ca3CrN3:e− and Ba3CrN3:e−. It is shown that the encapsulation energies for Kr, Xe, Rb, and Cs are endothermic, indicating that these species are unstable when encapsulated within this electride. In contrast, the encapsulation of Br, I, and Te is highly exothermic, suggesting that the process is energetically favorable for these anions. Additionally, when homonuclear dimers (Br2, I2, and Te2) are encapsulated, the simulations predict dissociation within the electride lattice, forming pairs of adjacent anions instead of intact molecules. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Applied Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Label: Title
  Group: Ti
  Data: Encapsulation of volatile fission products by the intermetallic electride Sr<subscript>3</subscript>CrN<subscript>3</subscript>:e<superscript>–</superscript>.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Kuganathan%2C+Navaratnarajah%22">Kuganathan, Navaratnarajah</searchLink><br /><searchLink fieldCode="AR" term="%22Grimes%2C+Robin+W%2E%22">Grimes, Robin W.</searchLink><br /><searchLink fieldCode="AR" term="%22Chroneos%2C+Alexander%22">Chroneos, Alexander</searchLink>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: Journal of Applied Physics; 3/14/2025, Vol. 137 Issue 10, p1-10, 10p
– Name: Subject
  Label: Subject Terms
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22REACTOR+fuel+reprocessing%22">REACTOR fuel reprocessing</searchLink><br /><searchLink fieldCode="DE" term="%22FISSION+products%22">FISSION products</searchLink><br /><searchLink fieldCode="DE" term="%22EXCESS+electrons%22">EXCESS electrons</searchLink><br /><searchLink fieldCode="DE" term="%22DENSITY+functional+theory%22">DENSITY functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22ELECTRON+traps%22">ELECTRON traps</searchLink><br /><searchLink fieldCode="DE" term="%22RUBIDIUM%22">RUBIDIUM</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Electrides are characterized by their unique structural architectures, where excess electrons are trapped in specific sites such as cages, channels, or layers within the lattice. The trapped electrons have significant potential for trapping volatile fission products, especially anionic species such as Br, I, and Te, released during spent nuclear fuel reprocessing. Here, density functional theory simulations are used to investigate the encapsulation efficacy of various volatile fission products, including Kr, Xe, Br, I, Te, Rb, and Cs, in a recently identified one-dimensional Sr<subscript>3</subscript>CrN<subscript>3</subscript>:e<superscript>−</superscript> electride and compare to values in Ca<subscript>3</subscript>CrN<subscript>3</subscript>:e<superscript>−</superscript> and Ba<subscript>3</subscript>CrN<subscript>3</subscript>:e<superscript>−</superscript>. It is shown that the encapsulation energies for Kr, Xe, Rb, and Cs are endothermic, indicating that these species are unstable when encapsulated within this electride. In contrast, the encapsulation of Br, I, and Te is highly exothermic, suggesting that the process is energetically favorable for these anions. Additionally, when homonuclear dimers (Br<subscript>2</subscript>, I<subscript>2</subscript>, and Te<subscript>2</subscript>) are encapsulated, the simulations predict dissociation within the electride lattice, forming pairs of adjacent anions instead of intact molecules. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Applied Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1063/5.0259675
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      – Code: eng
        Text: English
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        PageCount: 10
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    Subjects:
      – SubjectFull: REACTOR fuel reprocessing
        Type: general
      – SubjectFull: FISSION products
        Type: general
      – SubjectFull: EXCESS electrons
        Type: general
      – SubjectFull: DENSITY functional theory
        Type: general
      – SubjectFull: ELECTRON traps
        Type: general
      – SubjectFull: RUBIDIUM
        Type: general
    Titles:
      – TitleFull: Encapsulation of volatile fission products by the intermetallic electride Sr3CrN3:e–.
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            NameFull: Kuganathan, Navaratnarajah
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            NameFull: Grimes, Robin W.
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            NameFull: Chroneos, Alexander
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            – D: 14
              M: 03
              Text: 3/14/2025
              Type: published
              Y: 2025
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              Value: 137
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