First-principles prediction of universal relation between exchange current density and adsorption energy of rare-earth elements in a molten salt

Choah Kwon; Joonhee Kang; Seung Hyo Noh; Byungchan Han

doi:10.1016/j.jiec.2018.10.023

First-principles prediction of universal relation between exchange current density and adsorption energy of rare-earth elements in a molten salt

Choah Kwon, Joonhee Kang, Seung Hyo Noh, Byungchan Han

Department of Chemical and Biomolecular Engineering

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

1 Citation (Scopus)

Abstract

Using first-principles calculations we developed, for the first time, atomistic-level kinetics model to identify a key descriptor controlling electrochemical behaviors of various rare-earth ions solvated in molten salt electrolyte depositing on a solid electrode. We identified that the thermodynamic adsorption energies of rare-earth elements in the metallic electrode have a universal relation with exchange current densities. Our studies can be very useful guide to separate high-level radioactive nuclear materials and industrially valuable rare-earth materials, which can substantially relieve the environmental protection issues in nuclear waste disposal.

Original language	English
Pages (from-to)	94-98
Number of pages	5
Journal	Journal of Industrial and Engineering Chemistry
Volume	70
DOIs	https://doi.org/10.1016/j.jiec.2018.10.023
Publication status	Published - 2019 Feb 25

Bibliographical note

Funding Information:
The Nuclear R&D Program funded by the Ministry of Science and ICT (2016M2B2B1945254) supported this research. This work was also supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (2013M3A6B1078882).

Funding Information:
The Nuclear R&D Program funded by the Ministry of Science and ICT ( 2016M2B2B1945254 ) supported this research. This work was also supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT ( 2013M3A6B1078882 ).

Publisher Copyright:
© 2018 The Korean Society of Industrial and Engineering Chemistry

All Science Journal Classification (ASJC) codes

Chemical Engineering(all)

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title = "First-principles prediction of universal relation between exchange current density and adsorption energy of rare-earth elements in a molten salt",

abstract = "Using first-principles calculations we developed, for the first time, atomistic-level kinetics model to identify a key descriptor controlling electrochemical behaviors of various rare-earth ions solvated in molten salt electrolyte depositing on a solid electrode. We identified that the thermodynamic adsorption energies of rare-earth elements in the metallic electrode have a universal relation with exchange current densities. Our studies can be very useful guide to separate high-level radioactive nuclear materials and industrially valuable rare-earth materials, which can substantially relieve the environmental protection issues in nuclear waste disposal.",

author = "Choah Kwon and Joonhee Kang and Noh, {Seung Hyo} and Byungchan Han",

note = "Funding Information: The Nuclear R&D Program funded by the Ministry of Science and ICT (2016M2B2B1945254) supported this research. This work was also supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (2013M3A6B1078882). Funding Information: The Nuclear R&D Program funded by the Ministry of Science and ICT ( 2016M2B2B1945254 ) supported this research. This work was also supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT ( 2013M3A6B1078882 ). Publisher Copyright: {\textcopyright} 2018 The Korean Society of Industrial and Engineering Chemistry",

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doi = "10.1016/j.jiec.2018.10.023",

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AU - Kwon, Choah

AU - Kang, Joonhee

AU - Noh, Seung Hyo

AU - Han, Byungchan

N1 - Funding Information: The Nuclear R&D Program funded by the Ministry of Science and ICT (2016M2B2B1945254) supported this research. This work was also supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (2013M3A6B1078882). Funding Information: The Nuclear R&D Program funded by the Ministry of Science and ICT ( 2016M2B2B1945254 ) supported this research. This work was also supported by the Global Frontier Program through the Global Frontier Hybrid Interface Materials (GFHIM) of the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT ( 2013M3A6B1078882 ). Publisher Copyright: © 2018 The Korean Society of Industrial and Engineering Chemistry

PY - 2019/2/25

Y1 - 2019/2/25

N2 - Using first-principles calculations we developed, for the first time, atomistic-level kinetics model to identify a key descriptor controlling electrochemical behaviors of various rare-earth ions solvated in molten salt electrolyte depositing on a solid electrode. We identified that the thermodynamic adsorption energies of rare-earth elements in the metallic electrode have a universal relation with exchange current densities. Our studies can be very useful guide to separate high-level radioactive nuclear materials and industrially valuable rare-earth materials, which can substantially relieve the environmental protection issues in nuclear waste disposal.

AB - Using first-principles calculations we developed, for the first time, atomistic-level kinetics model to identify a key descriptor controlling electrochemical behaviors of various rare-earth ions solvated in molten salt electrolyte depositing on a solid electrode. We identified that the thermodynamic adsorption energies of rare-earth elements in the metallic electrode have a universal relation with exchange current densities. Our studies can be very useful guide to separate high-level radioactive nuclear materials and industrially valuable rare-earth materials, which can substantially relieve the environmental protection issues in nuclear waste disposal.

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First-principles prediction of universal relation between exchange current density and adsorption energy of rare-earth elements in a molten salt

Abstract

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