First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte

Seunghyo Noh; Joonhee Kang; Dohyun Kwak; Peter Fischer; Byungchan Han

doi:10.1016/j.energy.2014.02.081

First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte

Seunghyo Noh, Joonhee Kang, Dohyun Kwak, Peter Fischer, Byungchan Han

Department of Chemical and Biomolecular Engineering

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

Abstract

Using first principles DFT (density functional theory), we have examined the thermochemical mechanism of electrorefining spent uranium (U) from a LiCl-KCl molten salt on a tungsten (W) surface. We calculated 197 different U/W(110) surfaces to identify the most thermodynamically and electrochemically stable structures as a function of U and Cl coverages. The results indicate that local structures of the double-layer interface between the W(110) surface and the LiCl-KCl salt are the key factors governing the electrorefining performance. The results also provide important thermodynamic properties for the design of efficient recycling systems for spent nuclear fuels, such as pyroprocessing technologies, and may be applicable as well to general electrochemical applications involving strong redox reactions of transition metals exposed to non-aqueous solutions.

Original language	English
Pages (from-to)	751-755
Number of pages	5
Journal	Energy
Volume	68
DOIs	https://doi.org/10.1016/j.energy.2014.02.081
Publication status	Published - 2014 Apr 15

Bibliographical note

Funding Information:
Nuclear R & D Program funded by the Ministry of Science, ICT & Future Planning ( 2011-0031839 ) supported this research. Authors also thank the Leading Foreign Research Institute Recruitment Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST) ( 2012K1A4A3053565 ). This work was supported by the Global Frontier R&D Program (2013-073298) on Center for Hybrid Interface Materials (HIM) funded by the Ministry of Science, ICT & Future Planning.

All Science Journal Classification (ASJC) codes

Civil and Structural Engineering
Building and Construction
Pollution
Mechanical Engineering
Industrial and Manufacturing Engineering
Electrical and Electronic Engineering

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10.1016/j.energy.2014.02.081

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title = "First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte",

abstract = "Using first principles DFT (density functional theory), we have examined the thermochemical mechanism of electrorefining spent uranium (U) from a LiCl-KCl molten salt on a tungsten (W) surface. We calculated 197 different U/W(110) surfaces to identify the most thermodynamically and electrochemically stable structures as a function of U and Cl coverages. The results indicate that local structures of the double-layer interface between the W(110) surface and the LiCl-KCl salt are the key factors governing the electrorefining performance. The results also provide important thermodynamic properties for the design of efficient recycling systems for spent nuclear fuels, such as pyroprocessing technologies, and may be applicable as well to general electrochemical applications involving strong redox reactions of transition metals exposed to non-aqueous solutions.",

author = "Seunghyo Noh and Joonhee Kang and Dohyun Kwak and Peter Fischer and Byungchan Han",

note = "Funding Information: Nuclear R & D Program funded by the Ministry of Science, ICT & Future Planning ( 2011-0031839 ) supported this research. Authors also thank the Leading Foreign Research Institute Recruitment Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST) ( 2012K1A4A3053565 ). This work was supported by the Global Frontier R&D Program (2013-073298) on Center for Hybrid Interface Materials (HIM) funded by the Ministry of Science, ICT & Future Planning.",

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doi = "10.1016/j.energy.2014.02.081",

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AU - Noh, Seunghyo

AU - Kang, Joonhee

AU - Kwak, Dohyun

AU - Fischer, Peter

AU - Han, Byungchan

N1 - Funding Information: Nuclear R & D Program funded by the Ministry of Science, ICT & Future Planning ( 2011-0031839 ) supported this research. Authors also thank the Leading Foreign Research Institute Recruitment Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology (MEST) ( 2012K1A4A3053565 ). This work was supported by the Global Frontier R&D Program (2013-073298) on Center for Hybrid Interface Materials (HIM) funded by the Ministry of Science, ICT & Future Planning.

PY - 2014/4/15

Y1 - 2014/4/15

N2 - Using first principles DFT (density functional theory), we have examined the thermochemical mechanism of electrorefining spent uranium (U) from a LiCl-KCl molten salt on a tungsten (W) surface. We calculated 197 different U/W(110) surfaces to identify the most thermodynamically and electrochemically stable structures as a function of U and Cl coverages. The results indicate that local structures of the double-layer interface between the W(110) surface and the LiCl-KCl salt are the key factors governing the electrorefining performance. The results also provide important thermodynamic properties for the design of efficient recycling systems for spent nuclear fuels, such as pyroprocessing technologies, and may be applicable as well to general electrochemical applications involving strong redox reactions of transition metals exposed to non-aqueous solutions.

AB - Using first principles DFT (density functional theory), we have examined the thermochemical mechanism of electrorefining spent uranium (U) from a LiCl-KCl molten salt on a tungsten (W) surface. We calculated 197 different U/W(110) surfaces to identify the most thermodynamically and electrochemically stable structures as a function of U and Cl coverages. The results indicate that local structures of the double-layer interface between the W(110) surface and the LiCl-KCl salt are the key factors governing the electrorefining performance. The results also provide important thermodynamic properties for the design of efficient recycling systems for spent nuclear fuels, such as pyroprocessing technologies, and may be applicable as well to general electrochemical applications involving strong redox reactions of transition metals exposed to non-aqueous solutions.

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First principles thermodynamic studies for recycling spent nuclear fuels using electrorefining with a molten salt electrolyte

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

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