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First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium

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Doe, Robert E. Persson, Kristin A. Hautier, Geoffroy Ceder, Gerbrand

First principles calculations have been used to explore the Li–Bi–F ternary phase diagram. Our results confirm the thermodynamic stability of previously observed phases and find no new phases in this system. Electrochemical voltage profiles for the reaction of Li and BiF3 are in reasonable agreement with experiment. The driving force to form ternary Li–Bi–F intermediates is small. We also investigated the effect of particle size on the reaction voltage and find a potential decrease when nanoscale vs bulk Bi forms upon reacting BiF3 with Li.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2009
Language Anglais
Journal information "Electrochemical and Solid-State Letters" - Vol. 12, no.7, p. A125 (2009)
Peer reviewed yes
issn 1099-0062
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
  1. Armand M., Tarascon J.-M., Building better batteries, 10.1038/451652a
  2. Tarascon J-M., Poizot P., Laruelle S., Grugeon S., Dupont L., 10.1038/35035045
  3. Poizot P., Laruelle S., Grugeon S., Tarascon J.-M., Rationalization of the Low-Potential Reactivity of 3d-Metal-Based Inorganic Compounds toward Li, 10.1149/1.1497981
  4. Pereira N., Klein L. C., Amatucci G. G., The Electrochemistry of Zn[sub 3]N[sub 2] and LiZnN, 10.1149/1.1446079
  5. Amatucci Glenn G., Pereira Nathalie, Fluoride based electrode materials for advanced energy storage devices, 10.1016/j.jfluchem.2006.11.016
  6. Badway F., Cosandey F., Pereira N., Amatucci G. G., Carbon Metal Fluoride Nanocomposites, 10.1149/1.1602454
  7. Badway F., Mansour A. N., Pereira N., Al-Sharab J. F., Cosandey F., Plitz I., Amatucci G. G., Structure and Electrochemistry of Copper Fluoride Nanocomposites Utilizing Mixed Conducting Matrices, 10.1021/cm070421g
  8. Badway F., Pereira N., Cosandey F., Amatucci G. G., Carbon-Metal Fluoride Nanocomposites, 10.1149/1.1596162
  9. Fiordiponti P., Nonaqueous Batteries with BiF[sub 3] Cathodes, 10.1149/1.2131487
  10. Bervas M., Badway F., Klein L. C., Amatucci G. G., Bismuth Fluoride Nanocomposite as a Positive Electrode Material for Rechargeable Lithium Batteries, 10.1149/1.1861040
  11. Bervas M., Mansour A. N., Yoon W.-S., Al-Sharab J. F., Badway F., Cosandey F., Klein L. C., Amatucci G. G., Investigation of the Lithiation and Delithiation Conversion Mechanisms of Bismuth Fluoride Nanocomposites, 10.1149/1.2167951
  12. Doe Robert E., Persson Kristin A., Meng Y. Shirley, Ceder Gerbrand, First-Principles Investigation of the Li−Fe−F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium, 10.1021/cm801105p
  13. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  14. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  15. Kresse G., Joubert D., From ultrasoft pseudopotentials to the projector augmented-wave method, 10.1103/physrevb.59.1758
  16. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  17. Cao L. F., Xu G. Y., Xie D., Guo M. X., Luo L., Li Z., Wang M. P., Thermal stability of Fe, Co, Ni metal nanoparticles, 10.1002/pssb.200642014
  18. Wang Lei, Maxisch Thomas, Ceder Gerbrand, Oxidation energies of transition metal oxides within theGGA+Uframework, 10.1103/physrevb.73.195107
  19. Fachinformationszentrum (FIZ) Karlsruhe, Inorganic Crystal Structure Database, http://icsdweb.fiz-karlsruhe.de/
  20. Cheetham A. K., Norman N., Hope Håkon, Kjekshus Arne, Klewe Bernt, Powell D. L., The Structures of Yttrium and Bismuth Trifluorides by Neutron Diffraction., 10.3891/acta.chem.scand.28a-0055
  21. Abaouz A., Taoudi A., Laval J.P., Synthesis and Characterization of a MetastableLnTh2F11Series (Ln=La–Lu, Y) with Cationic and Anionic Disorder: Crystal Structure of SmTh2F11, 10.1006/jssc.1997.7327
  22. Fischer Christopher C., Tibbetts Kevin J., Morgan Dane, Ceder Gerbrand, Predicting crystal structure by merging data mining with quantum mechanics, 10.1038/nmat1691
  23. Aydinol M. K., Kohan A. F., Ceder G., Cho K., Joannopoulos J., Ab initiostudy of lithium intercalation in metal oxides and metal dichalcogenides, 10.1103/physrevb.56.1354
Bibliographic reference Doe, Robert E. ; Persson, Kristin A. ; Hautier, Geoffroy ; Ceder, Gerbrand. First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium. In: Electrochemical and Solid-State Letters, Vol. 12, no.7, p. A125 (2009)
Permanent URL http://hdl.handle.net/2078.1/133829