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 |
|---|---|
| Journal | Journal of Industrial and Engineering Chemistry |
| DOIs | |
| Publication status | Accepted/In press - 2018 Jan 1 |
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All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
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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. / Kwon, Choah; Kang, Joonhee; Noh, Seung Hyo; Han, Byungchan.
In: Journal of Industrial and Engineering Chemistry, 01.01.2018.Research output: Contribution to journal › Article
TY - JOUR
T1 - First-principles prediction of universal relation between exchange current density and adsorption energy of rare-earth elements in a molten salt
AU - Kwon, Choah
AU - Kang, Joonhee
AU - Noh, Seung Hyo
AU - Han, Byungchan
PY - 2018/1/1
Y1 - 2018/1/1
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.
UR - http://www.scopus.com/inward/record.url?scp=85055708192&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85055708192&partnerID=8YFLogxK
U2 - 10.1016/j.jiec.2018.10.023
DO - 10.1016/j.jiec.2018.10.023
M3 - Article
JO - Journal of Industrial and Engineering Chemistry
JF - Journal of Industrial and Engineering Chemistry
SN - 1226-086X
ER -