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Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

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Ong, Shyue Ping Chevrier, Vincent L. Hautier, Geoffroy Jain, Anubhav Moore, Charles Ceder, Gerbrand

To evaluate the potential of Na-ion batteries, we contrast in this work the difference between Na-ion and Li-ion based intercalation chemistries in terms of three key battery properties—voltage, phase stability and diffusion barriers. The compounds investigated comprise the layered AMO2 and AMS2 structures, the olivine and maricite AMPO4 structures, and the NASICON A3V2(PO4)3 structures. The calculated Na voltages for the compounds investigated are 0.18–0.57 V lower than that of the corresponding Li voltages, in agreement with previous experimental data. We believe the observed lower voltages for Na compounds are predominantly a cathodic effect related to the much smaller energy gain from inserting Na into the host structure compared to inserting Li. We also found a relatively strong dependence of battery properties on structural features. In general, the difference between the Na and Li voltage of the same structure, DVNa–Li, is less negative for the maricite structures preferred by Na, and more negative for the olivine structures preferred by Li. The layered compounds have the most negative DVNa–Li. In terms of phase stability, we found that open structures, such as the layered and NASICON structures, that are better able to accommodate the larger Na+ ion generally have both Na and Li versions of the same compound. For the close-packed AMPO4 structures, our results show that Na generally prefers the maricite structure, while Li prefers the olivine structure, in agreement with previous experimental work. We also found surprising evidence that the barriers for Na+ migration can potentially be lower than that for Li+ migration in the layered structures. Overall, our findings indicate that Na-ion systems can be competitive with Li-ion systems.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2011
Language Anglais
Journal information "Energy & Environmental Science" - Vol. 4, no. 9, p. 3680 (2011)
Peer reviewed yes
issn 1754-5692
e-issn 1754-5706
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
Links
  1. WHITTINGHAM M. S., Electrical Energy Storage and Intercalation Chemistry, 10.1126/science.192.4244.1126
  2. Whittingham M. Stanley, Thompson Arthur H., Intercalation and lattice expansion in titanium disulfide, 10.1063/1.430581
  3. Mizushima K., Jones P.C., Wiseman P.J., Goodenough J.B., LixCoO2 (0, 10.1016/0025-5408(80)90012-4
  4. Padhi A. K., Phospho-olivines as Positive-Electrode Materials for Rechargeable Lithium Batteries, 10.1149/1.1837571
  5. Thackeray M. M., Structural Considerations of Layered and Spinel Lithiated Oxides for Lithium Ion Batteries, 10.1149/1.2050053
  6. Monge María Ángeles, Amarilla José Manuel, Gutiérrez-Puebla Enrique, Campa Juan Antonio, Rasines Isidoro, Atomic Level Study of LiMn2O4 as Electrode in Lithium Batteries, 10.1002/1439-7641(20020415)3:4<367::aid-cphc367>3.0.co;2-4
  7. Whittingham M.Stanley, Chemistry of intercalation compounds: Metal guests in chalcogenide hosts, 10.1016/0079-6786(78)90003-1
  8. Nagelberg Alan S., Worrell Wayne L., A thermodynamic study of sodium-intercalated TaS2 and TiS2, 10.1016/0022-4596(79)90191-9
  9. DELMAS C, BRACONNIER J, FOUASSIER C, HAGENMULLER P, Electrochemical intercalation of sodium in NaxCoO2 bronzes, 10.1016/0167-2738(81)90076-x
  10. Braconnier J.J., Delmas C., Hagenmuller P., Etude par desintercalation electrochimique des systemes NaxCrO2 et NaxNiO2, 10.1016/0025-5408(82)90124-6
  11. MOLENDA J, DELMAS C, HAGENMULLER P, Electronic and electrochemical properties of NaxCoO2−y cathode, 10.1016/0167-2738(83)90271-0
  12. Tarascon J, Sodium intercalation into the layer oxides NaxMo2O4, 10.1016/0167-2738(86)90062-7
  13. Delmas C., Cherkaoui F., Nadiri A., Hagenmuller P., A nasicon-type phase as intercalation electrode: NaTi2(PO4)3, 10.1016/0025-5408(87)90112-7
  14. Doeff Marca M., Visco Steven J., Yanping Ma, Peng Marcus, Lei Ding, De Jonghe Lutgard C., Thin film solid state sodium batteries for electric vehicles, 10.1016/0013-4686(95)00164-a
  15. Morales J, Electrochemical studies of lithium and sodium intercalation in MoSe2, 10.1016/0167-2738(95)00234-0
  16. Shu G. J., Chou F. C., Sodium-ion diffusion and ordering in single-crystalP2-NaxCoO2, 10.1103/physrevb.78.052101
  17. Sauvage F., Laffont L., Tarascon J.-M., Baudrin E., Study of the Insertion/Deinsertion Mechanism of Sodium into Na0.44MnO2, 10.1021/ic0700250
  18. Zhuo Haitao, Wang Xianyou, Tang Anping, Liu Zhiming, Gamboa Sergio, Sebastian P.J., The preparation of NaV1−xCrxPO4F cathode materials for sodium-ion battery, 10.1016/j.jpowsour.2005.12.079
  19. Zandbergen H. W., Foo M., Xu Q., Kumar V., Cava R. J., Sodium ion ordering inNaxCoO2: Electron diffraction study, 10.1103/physrevb.70.024101
  20. Komaba Shinichi, Mikumo Takashi, Yabuuchi Naoaki, Ogata Atsushi, Yoshida Hiromi, Yamada Yasuhiro, Electrochemical Insertion of Li and Na Ions into Nanocrystalline Fe[sub 3]O[sub 4] and α-Fe[sub 2]O[sub 3] for Rechargeable Batteries, 10.1149/1.3254160
  21. Komaba Shinichi, Takei Chikara, Nakayama Tetsuri, Ogata Atsushi, Yabuuchi Naoaki, Electrochemical intercalation activity of layered NaCrO2 vs. LiCrO2, 10.1016/j.elecom.2009.12.033
  22. Whitacre J.F., Tevar A., Sharma S., Na4Mn9O18 as a positive electrode material for an aqueous electrolyte sodium-ion energy storage device, 10.1016/j.elecom.2010.01.020
  23. Plashnitsa Larisa S., Kobayashi Eiji, Noguchi Yoshinori, Okada Shigeto, Yamaki Jin-ichi, Performance of NASICON Symmetric Cell with Ionic Liquid Electrolyte, 10.1149/1.3298903
  24. Zhao Jianqing, He Jianping, Ding Xiaochun, Zhou Jianhua, Ma Yi’ou, Wu Shichao, Huang Ruiming, A novel sol–gel synthesis route to NaVPO4F as cathode material for hybrid lithium ion batteries, 10.1016/j.jpowsour.2010.04.003
  25. Sánchez, Phys. Rev. B, 78, 1 (2008)
  26. Hinuma Yoyo, Meng Ying S., Ceder Gerbrand, Temperature-concentration phase diagram ofP2-NaxCoO2from first-principles calculations, 10.1103/physrevb.77.224111
  27. Moreau P., Guyomard D., Gaubicher J., Boucher F., Structure and Stability of Sodium Intercalated Phases in Olivine FePO4, 10.1021/cm101377h
  28. Ceder G., Aydinol M.K., Kohan A.F., Application of first-principles calculations to the design of rechargeable Li-batteries, 10.1016/s0927-0256(97)00029-3
  29. Ceder G., Chiang Y.-M., Sadoway D. R., Aydinol M. K., Jang Y.-I., Huang B., 10.1038/33647
  30. Meng Ying Shirley, Arroyo-de Dompablo M. Elena, First principles computational materials design for energy storage materials in lithium ion batteries, 10.1039/b901825e
  31. Ceder Gerbrand, Opportunities and challenges for first-principles materials design and applications to Li battery materials, 10.1557/mrs2010.681
  32. MRS volume 37 issue 2 Cover and Back matter, 10.1557/mrs.2011.31
  33. Delmas C., Fouassier C., Hagenmuller P., Structural classification and properties of the layered oxides, 10.1016/0378-4363(80)90214-4
  34. Takeda Yasuo, Nakahara Kazuaki, Nishijima Motoaki, Imanishi Nobuyuki, Yamamoto Osamu, Takano Mikio, Kanno Ryoji, Sodium deintercalation from sodium iron oxide, 10.1016/0025-5408(94)90122-8
  35. Balsys R, Refinement of the structure of Na0.74CoO2 using neutron powder diffraction, 10.1016/s0167-2738(96)00557-7
  36. Berthelot R., Carlier D., Delmas C., Electrochemical investigation of the P2–NaxCoO2 phase diagram, 10.1038/nmat2920
  37. Didier C., Guignard M., Denage C., Szajwaj O., Ito S., Saadoune I., Darriet J., Delmas C., Electrochemical Na-Deintercalation from NaVO2, 10.1149/1.3555102
  38. Amatucci G. G., CoO[sub 2], The End Member of the Li[sub x]CoO[sub 2] Solid Solution, 10.1149/1.1836594
  39. Delmas C., Ménétrier M., Croguennec L., Levasseur S., Pérès J.P., Pouillerie C., Prado G., Fournès L., Weill F., Lithium batteries: a new tool in solid state chemistry, 10.1016/s1463-0176(99)00003-4
  40. 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
  41. Wolverton C., Prediction of Li Intercalation and Battery Voltages in Layered vs. Cubic Li[sub x]CoO[sub 2], 10.1149/1.1838653
  42. Reed J., Ceder G., Van Der Ven A., Layered-to-Spinel Phase Transition in Li[sub x]MnO[sub 2], 10.1149/1.1368896
  43. Van der Ven A., Lithium Diffusion in Layered Li[sub x]CoO[sub 2], 10.1149/1.1391130
  44. Yamada A., Chung S. C., Hinokuma K., Optimized LiFePO[sub 4] for Lithium Battery Cathodes, 10.1149/1.1348257
  45. Li Guohua, Azuma Hideto, Tohda Masayuki, LiMnPO[sub 4] as the Cathode for Lithium Batteries, 10.1149/1.1475195
  46. Amine, In Situ, 3, 178 (2000)
  47. Wolfenstine J., Allen J., Ni3+/Ni2+ redox potential in LiNiPO4, 10.1016/j.jpowsour.2004.11.024
  48. Le Poul N, Development of potentiometric ion sensors based on insertion materials as sensitive element, 10.1016/s0167-2738(02)00921-9
  49. Bridson John. N., Quinlan Sean E., Tremaine Peter R., Synthesis and Crystal Structure of Maricite and Sodium Iron(III) Hydroxyphosphate, 10.1021/cm9704847
  50. Tremaine Peter R., Xiao Caibin, Enthalpies of formation and heat capacity functions for maricite,NaFePO4(cr), and sodium iron(III) hydroxy phosphate,Na3Fe(PO4)2· (Na4/3H2/3O)(cr), 10.1006/jcht.1999.0542
  51. Ellis B. L., Makahnouk W. R. M., Makimura Y., Toghill K., Nazar L. F., A multifunctional 3.5 V iron-based phosphate cathode for rechargeable batteries, 10.1038/nmat2007
  52. Goodenough J.B., Hong H.Y-P., Kafalas J.A., Fast Na+-ion transport in skeleton structures, 10.1016/0025-5408(76)90077-5
  53. Delmas C., Nadiri A., Soubeyroux J.L., The nasicon-type titanium phosphates Ati2(PO4)3 (A=Li, Na) as electrode materials, 10.1016/s0167-2738(88)80075-4
  54. Gaubicher J., Wurm C., Goward G., Masquelier C., Nazar L., Rhombohedral Form of Li3V2(PO4)3as a Cathode in Li-Ion Batteries, 10.1021/cm000345g
  55. Patoux Sébastien, Masquelier Christian, Lithium Insertion into Titanium Phosphates, Silicates, and Sulfates, 10.1021/cm0201798
  56. Morgan D., Ceder G., Saïdi, Barker J., Swoyer J., Huang H., Adamson G., Experimental and Computational Study of the Structure and Electrochemical Properties of LixM2(PO4)3Compounds with the Monoclinic and Rhombohedral Structure, 10.1021/cm020348o
  57. Patoux Sébastien, Rousse Gwenaëlle, Leriche Jean-Bernard, Masquelier Christian, Structural and Electrochemical Studies of Rhombohedral Na2TiM(PO4)3and Li1.6Na0.4TiM(PO4)3(M = Fe, Cr) Phosphates, 10.1021/cm020479p
  58. Saı̈di M. Y., Barker J., Huang H., Swoyer J. L., Adamson G., Electrochemical Properties of Lithium Vanadium Phosphate as a Cathode Material for Lithium-Ion Batteries, 10.1149/1.1479295
  59. Bergerhoff, Journal of chemical information and computer sciences, 23, 66 (1983)
  60. Poole R. T., Cohesive energy of the alkali metals, 10.1119/1.12056
  61. Wang L., Maxisch T., Ceder G., A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials, 10.1021/cm0620943
  62. Ping Ong Shyue, Wang Lei, Kang Byoungwoo, Ceder Gerbrand, Li−Fe−P−O2Phase Diagram from First Principles Calculations, 10.1021/cm702327g
  63. Jain Anubhav, Hautier Geoffroy, Moore Charles J., Ping Ong Shyue, Fischer Christopher C., Mueller Tim, Persson Kristin A., Ceder Gerbrand, A high-throughput infrastructure for density functional theory calculations, 10.1016/j.commatsci.2011.02.023
  64. Kresse G., Furthmüller J., Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set, 10.1103/physrevb.54.11169
  65. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  66. Perdew John P., Ernzerhof Matthias, Burke Kieron, Rationale for mixing exact exchange with density functional approximations, 10.1063/1.472933
  67. Anisimov Vladimir I, Aryasetiawan F, Lichtenstein A I, First-principles calculations of the electronic structure and spectra of strongly correlated systems: theLDA+Umethod, 10.1088/0953-8984/9/4/002
  68. Wang Lei, Maxisch Thomas, Ceder Gerbrand, Oxidation energies of transition metal oxides within theGGA+Uframework, 10.1103/physrevb.73.195107
  69. Zhou F., Cococcioni M., Marianetti C. A., Morgan D., Ceder G., First-principles prediction of redox potentials in transition-metal compounds withLDA+U, 10.1103/physrevb.70.235121
  70. Cococcioni Matteo, de Gironcoli Stefano, Linear response approach to the calculation of the effective interaction parameters in theLDA+Umethod, 10.1103/physrevb.71.035105
  71. Mills Greg, Jónsson Hannes, Quantum and thermal effects inH2dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems, 10.1103/physrevlett.72.1124
  72. Maxisch Thomas, Zhou Fei, Ceder Gerbrand, Ab initiostudy of the migration of small polarons in olivineLixFePO4and their association with lithium ions and vacancies, 10.1103/physrevb.73.104301
  73. Ong Shyue Ping, Chevrier Vincent L., Ceder Gerbrand, Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory, 10.1103/physrevb.83.075112
  74. Morgan D., Van der Ven A., Ceder G., Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials, 10.1149/1.1633511
  75. Maazaz A., Delmas C., Hagenmuller P., A study of the Na x TiO2 system by electrochemical deintercalation, 10.1007/bf00658014
  76. Moore, AMERICAN MINERALOGIST, 57, 1333 (1972)
  77. Moring J., Kostiner E., The crystal structure of NaMnPO4, 10.1016/0022-4596(86)90046-0
  78. Kang, Physical Review B, 74, 1 (2006)
  79. Xu Kang, Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries, 10.1021/cr030203g
  80. Bramnik Natalia N., Nikolowski Kristian, Trots Dmytro M., Ehrenberg Helmut, Thermal Stability of LiCoPO[sub 4] Cathodes, 10.1149/1.2894902
  81. Chen Guoying, Richardson Thomas J., Thermal instability of Olivine-type LiMnPO4 cathodes, 10.1016/j.jpowsour.2009.08.046
  82. Kim Sung-Wook, Kim Jongsoon, Gwon Hyeokjo, Kang Kisuk, Phase Stability Study of Li[sub 1−x]MnPO[sub 4] (0≤x≤1) Cathode for Li Rechargeable Battery, 10.1149/1.3138705
  83. Ong Shyue Ping, Jain Anubhav, Hautier Geoffroy, Kang Byoungwoo, Ceder Gerbrand, Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations, 10.1016/j.elecom.2010.01.010
  84. Ferg E., Spinel Anodes for Lithium-Ion Batteries, 10.1149/1.2059324
  85. Chevrier V. L., Ceder G., Challenges for Na-ion Negative Electrodes, 10.1149/1.3607983
  86. Jain Anubhav, Hautier Geoffroy, Ong Shyue Ping, Moore Charles J., Fischer Christopher C., Persson Kristin A., Ceder Gerbrand, Formation enthalpies by mixing GGA and GGA+Ucalculations, 10.1103/physrevb.84.045115
Bibliographic reference Ong, Shyue Ping ; Chevrier, Vincent L. ; Hautier, Geoffroy ; Jain, Anubhav ; Moore, Charles ; et. al. Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials. In: Energy & Environmental Science, Vol. 4, no. 9, p. 3680 (2011)
Permanent URL http://hdl.handle.net/2078.1/133825