Hostname: page-component-cd9895bd7-8ctnn Total loading time: 0 Render date: 2024-12-27T02:04:24.853Z Has data issue: false hasContentIssue false
  • English
  • Français

From Used Oxide Nuclear Fuel to Rechargeable Battery: A First-Principles Study

Published online by Cambridge University Press:  10 June 2013

Binbin Wu  and
Jianguo Yu
Binbin Wu
Affiliation:
Idaho National Laboratory, Idaho Falls, ID 83415 The Ohio State University, Department of Chemical and Biomolecular Engineering, Columbus, OH 43210
Jianguo Yu*
Affiliation:
Idaho National Laboratory, Idaho Falls, ID 83415
*
*Email: [email protected]
Get access

Abstract

Although uranium oxides have played essential roles in many nuclear reactions, it is imperative to pursue alternative solutions to reuse the spent fuels due to paramount safety and economic concern. Spent nuclear oxide fuels include uranium dioxide (UO2), triuranium octoxide (U3O8) and uranium trioxide (UO3). In this work, first principles calculations based on density functional theory (DFT) were carried out on MUO2, MU3O8 and MUO3 (M= Li, Na and K) to explore their possibilities to serve as grid-storage-based cathode materials. In particular, the result of the optimal structures, average open circuit voltages (OCV) and mechanic stabilities during charge and discharge processes are presented. These results are also compared to available experimental data.

Keywords

energy storagesimulationnuclear materials
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1541: Symposium F – Materials for Vehicular and Grid Energy Storage , 2013 , mrss13-1541-f05-07
Copyright
Copyright © Materials Research Society 2013 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

Safely Managing Used Nuclear Fuel. Available from: http://www.exeloncorp.com/assets/energy/docs/NuclearSafety/dwnld_nei_spentfuel.pdf.Google Scholar
Dickens, P.G., Lawrence, S.D., and Weller, M.T., LITHIUM INSERTION INTO ALPHA-UO3 AND U3O8. Materials Research Bulletin, 1985. 20(6): p. 635–641.CrossRefGoogle Scholar
Dickens, P.G., Penny, D.J., and Weller, M.T., LITHIUM INSERTION IN URANIUM OXIDE PHASES. Solid State Ionics, 1986. 18-9: p. 778–782.CrossRefGoogle Scholar
Dickens, P.G., et al. ., INSERTION COMPOUNDS OF URANIUM-OXIDES. Solid State Ionics, 1989. 32-3: p. 77–83.CrossRefGoogle Scholar
Dickens, P.G. and Powell, A.V., INSERTION COMPOUNDS OF URANIUM-OXIDES. Solid State Ionics, 1988. 26(2): p. 153–153.CrossRefGoogle Scholar
Kresse, G. and Joubert, D., From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B, 1999. 59(3): p. 1758.CrossRefGoogle Scholar
Blochl, P.E., Projector Augmented-Wave Method. Physical Review B, 1994. 50(24): p. 17953–17979.CrossRefGoogle ScholarPubMed
Kresse, G. and Furthmuller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996. 54(16): p. 11169–11186.CrossRefGoogle ScholarPubMed
Kresse, G. and Hafner, J., Abinitio Molecular-Dynamics for Liquid-Metals. Physical Review B, 1993. 47(1): p. 558–561.CrossRefGoogle Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M., Generalized gradient approximation made simple. Physical Review Letter, 1996. 77: p. 3865.CrossRefGoogle ScholarPubMed
Yu, J.G., Devanathan, R., and Weber, W.J., First-principles study of defects and phase transition in UO2. Journal of Physics-Condensed Matter, 2009. 21(43): p. 435401.CrossRefGoogle Scholar
Dudarev, S.L., et al. ., Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Physical Review B, 1998. 57(3): p. 1505–1509.CrossRefGoogle Scholar
Yu, J.G., et al. ., Ab initio study of lithium transition metal fluorophosphate cathodes for rechargeable batteries. Journal of Materials Chemistry, 2011. 21(32): p. 12054–12058.CrossRefGoogle Scholar