Imperial College London
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ProfessorRobinGrimes

Faculty of Engineering, Department of Materials

BCH Steele Chair in Energy Materials
 
 
 
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Contact

 

+44 (0)20 7594 6730r.grimes

 
 
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Location

 

B303cBessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Kuganathan:2020:10.1063/5.0018468,
author = {Kuganathan, N and Chroneos, A and Grimes, RW},
doi = {10.1063/5.0018468},
journal = {Journal of Applied Physics},
pages = {045112--045112},
title = {Encapsulation of volatile fission products in a two-dimensional dicalcium nitride electride},
url = {http://dx.doi.org/10.1063/5.0018468},
volume = {128},
year = {2020}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The efficient capture of volatile fission products released during spent fuel reprocessing is a crucial concern for the nuclear community. Here, we apply the density functional theory to examine the efficacy of a two-dimensional dicalcium nitride electride (Ca2N:) to encapsulate volatile fission products. Encapsulation is endoergic for Kr, Xe, Rb, and Cs meaning that they are not encapsulated. Conversely, strong encapsulation is exhibited for Br, I, and Te with respect to their atoms and dimers as reference states. The preference for Br, I, and Te encapsulation is a consequence of charge transfer from Ca2N: to form encapsulated anions. This makes the electride a promising material for the selective trapping of volatile Br, I, and Te.
AU  - Kuganathan,N
AU  - Chroneos,A
AU  - Grimes,RW
DO  - 10.1063/5.0018468
EP  - 045112
PY  - 2020///
SN  - 0021-8979
SP  - 045112
TI  - Encapsulation of volatile fission products in a two-dimensional dicalcium nitride electride
T2  - Journal of Applied Physics
UR  - http://dx.doi.org/10.1063/5.0018468
UR  - https://aip.scitation.org/doi/10.1063/5.0018468
UR  - http://hdl.handle.net/10044/1/81433
VL  - 128
ER  -
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