Imperial College London
Portrait Picture

ProfessorRobinGrimes

Faculty of Engineering, Department of Materials

BCH Steele Chair in Energy Materials
 
 
 
//

Contact

 

+44 (0)20 7594 6730r.grimes

 
 
//

Location

 

B303cBessemer BuildingSouth Kensington Campus

//

Summary

 

Publications

Citation

BibTex format

@article{Kuganathan:2018:10.1016/j.carbon.2018.02.098,
author = {Kuganathan, N and Arya, A and Rushton, M and Grimes, R},
doi = {10.1016/j.carbon.2018.02.098},
journal = {Carbon},
pages = {477--485},
title = {Trapping of volatile fission products by C60},
url = {http://dx.doi.org/10.1016/j.carbon.2018.02.098},
volume = {132},
year = {2018}
}
Download

RIS format (EndNote, RefMan)

TY  - JOUR
AB  - Carbon based filters provide important safety barriers that remove volatile fission products from gas streams. The capacity and efficiency of a filter to trap fission products depends upon the strength of the interaction between the fission products and the filter material. In this study, we apply density functional theory together with a dispersion correction (DFT + D) to predict structures and energies of volatile fission product atoms and molecules trapped by buckminsterfullerene (C60). Endohedral encapsulation energies and exohedral association energies show that Rb and Cs are strongly trapped as ions, each transferring approximately one electron to C60. Kr and Xe are weakly trapped atoms with Xe showing a preference for exohedral association and Kr for endohedral encapsulation. Br, I and Te, while strongly trapped from atoms (and assuming charge from C60) are thermodynamically more stable as neutral covalently bonded Br2, I2 and Te2 molecules weakly trapped through van der Waals forces, exohedrally. Heteronuclear CsBr and CsI were also considered. Both molecules were non-bonded to C60 with similar association energies to those exhibited by Br2, I2 and Te2.
AU  - Kuganathan,N
AU  - Arya,A
AU  - Rushton,M
AU  - Grimes,R
DO  - 10.1016/j.carbon.2018.02.098
EP  - 485
PY  - 2018///
SN  - 0008-6223
SP  - 477
TI  - Trapping of volatile fission products by C60
T2  - Carbon
UR  - http://dx.doi.org/10.1016/j.carbon.2018.02.098
UR  - http://hdl.handle.net/10044/1/58085
VL  - 132
ER  -
Download