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

Journal of Industrial and Engineering Chemistry, Vol.70, 94-98, February, 2019

DOI10.1016/j.jiec.2018.10.023 Export Citation

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, and Byungchan Han^†

Department of Chemical and Biomolecular Engineering, Yonsei University, Seoul 03722, Republic of Korea

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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.

Keywords:First-principles calculations;Rare earth elements;Exchange current density;Adsorption energy;Environmental protection

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[2] Janz GJ, Molten Salts Handbook, Elsevier, 2013.

[3] Lee SH, Lee H, Kim JG, J. Ind. Eng. Chem., 19(5), 1606 (2013)

[4] Wilkes JS, Green Chem., 4(2), 73 (2002)

[5] Suo L, Hu YS, Li H, Armand M, Chen L, Nat. Commun., 4, 1481 (2013)

[6] Gonzalez-Roubaud E, Perez-Osorio D, Prieto C, Renew. Sust. Energ. Rev., 80, 133 (2017)

[7] Kuravi S, Trahan J, Goswami DY, Rahman MM, Stefanakos EK, Prog. Energy Combust. Sci., 39(4), 285 (2013)

[8] Lee HS, Park GI, Kang KH, Hur JM, Kim JG, Ahn DH, Cho YZ, Kim EH, Nucl. Eng. Technol., 43(4), 317 (2011)

[9] Laidler JJ, Battles J, Miller W, Ackerman J, Carls E, Prog. Nucl. Energy, 31(1-2), 131 (1997)

[10] Choi S, Park J, Kim KR, Jung H, Hwang I, Park B, Yi K, Lee HS, Ahn D, Paek S, J. Alloy. Compd., 503, 177 (2010)

[11] Cumberland RM, Yim MS, Ann. Nucl. Energy, 71, 52 (2014)

[12] Kim K, Choi S, Kim J, Paek S, Ahn D, Kwon S, Shim J, Kim S, Lee H, Park B, IOP Conference Series: Materials Science and Engineering, p. 012002 2010 (2010) IOP Publishing.

[13] Kresse G, Phys. Rev. B, 49, 14251 (1994)

[14] Blochl PE, Phys. Rev. B, 50(24), 17953 (1994)

[15] Perdew JP, Burke K, Ernzerhof M, Phys. Rev. Lett., 77(18), 3865 (1996)

[16] Hoover WG, Phys. Rev. A, 31(3), 1695 (1985)

[17] Zhou F, Cococcioni M, Marianetti CA, Morgan D, Ceder G, Phys. Rev. B, 70(23), 235121 (2004)

[18] Yoon D, Phongikaroon S, Electrochim. Acta, 227, 170 (2017)

[19] Noerskov JK, Bligaard T, Logadottir A, Kitchin JR, Chen JG, Pandelov S, Stimming U, ChemInform, 36(24) (2005)

[20] Kim K, Choi S, Kim J, Peak S, Goh W, Int. J. Electrochem. Sci., 10, 7660 (2015)