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

Research output: Contribution to journalArticle

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 languageEnglish
JournalJournal of Industrial and Engineering Chemistry
DOIs
Publication statusAccepted/In press - 2018 Jan 1

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Rare earth elements
Rare earths
Molten materials
Current density
Salts
Radioactive Waste
Adsorption
Electrodes
Environmental protection
Radioactive wastes
Waste disposal
Electrolytes
Thermodynamics
Ions
Kinetics

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)

Cite this

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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.",
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