Explaining Performance-Limiting Mechanisms in Fluorophosphate Na-Ion Battery Cathodes through Inactive Transition-Metal Mixing and First-Principles Mobility Calculations

Chemistry of Materials

Volumn 27, Issue 17, 2015, Pages 6008-6015

  Matts, Ian L ^a   Dacek, Stephen ^a   Pietrzak, Tomasz K ^b   Malik, Rahul ^a   Ceder, Gerbrand ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b WARSAW UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRIC BATTERIES; ELECTRODES; METAL IONS; REDOX REACTIONS; SECONDARY BATTERIES; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ELECTROCHEMICAL CHARACTERIZATIONS; ELECTROCHEMICAL CYCLING; FIRST PRINCIPLES; FIRST-PRINCIPLES CALCULATION; LIMITING BEHAVIOR; NA-ION BATTERIES; REVERSIBLE INSERTION; SODIUM ION BATTERIES;

CATHODES;

EID: 84941118447     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.5b02299     Document Type: Article

References (33)

1. Palomares, V.; Serras, P.; Villaluenga, I.; Hueso, K. B.; Carretero-González, J.; Rojo, T. Na-Ion Batteries, Recent Advances and Present Challenges to Become Low Cost Energy Storage Systems Energy Environ. Sci. 2012, 5, 5884-5901 10.1039/c2ee02781j
2. Kim, S.-W.; Seo, D.-H.; Ma, X.; Ceder, G.; Kang, K. Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries Adv. Energy Mater. 2012, 2, 710-721 10.1002/aenm.201200026
3. Slater, M. D.; Kim, D.; Lee, E.; Johnson, C. S. Sodium-Ion Batteries Adv. Funct. Mater. 2013, 23, 947-958 10.1002/adfm.201200691
4. Ellis, B. L.; Nazar, L. F. Sodium and Sodium-Ion Energy Storage Batteries Curr. Opin. Solid State Mater. Sci. 2012, 16, 168-177 10.1016/j.cossms.2012.04.002
5. Ma, X.; Chen, H.; Ceder, G. Electrochemical Properties of Monoclinic NaMnO2 J. Electrochem. Soc. 2011, 158, A1307-A1312 10.1149/2.035112jes
6. Yabuuchi, N.; Kajiyama, M.; Iwatate, J.; Nishikawa, H.; Hitomi, S.; Okuyama, R.; Usui, R.; Yamada, Y.; Komaba, S. P2-Type Nax[Fe1/2Mn1/2]O2 Made From Earth-Abundant Elements for Rechargeable Na Batteries Nat. Mater. 2012, 11, 512-517 10.1038/nmat3309
7. Didier, C.; Guignard, M.; Denage, C.; Szajwaj, O.; Ito, S.; Saadoune, I.; Darriet, J.; Delmas, C. Electrochemical Na-Deintercalation from NaVO2 Electrochem. Solid-State Lett. 2011, 14, A75-A78 10.1149/1.3555102
8. Kim, D.; Lee, E.; Slater, M.; Lu, W.; Rood, S.; Johnson, C. S. Layered Na[Ni1/3Fe1/3Mn1/3]O2 Cathodes for Na-Ion Battery Application Electrochem. Commun. 2012, 18, 66-69 10.1016/j.elecom.2012.02.020
9. Shakoor, R. A.; Seo, D.-H.; Kim, H.; Park, Y.-U.; Kim, J.; Kim, S.-W.; Gwon, H.; Lee, S.; Kang, K. A Combined First Principles and Experimental Study on Na3V2(PO4)2F3 for Rechargeable Na Batteries J. Mater. Chem. 2012, 22, 20535-20541 10.1039/c2jm33862a
10. Chihara, K.; Kitajou, A.; Gocheva, I. D.; Okada, S.; Yamaki, J. Cathode Properties of Na3M2(PO4)2F3 [M = Ti, Fe, V] for Sodium-Ion Batteries J. Power Sources 2013, 227, 80-85 10.1016/j.jpowsour.2012.10.034
11. Park, Y.-U.; Seo, D.-H.; Kwon, H.-S.; Kim, B.; Kim, J.; Kim, H.; Kim, I.; Yoo, H.-I.; Kang, K. A New High-Energy Cathode for a Na-Ion Battery with Ultrahigh Stability J. Am. Chem. Soc. 2013, 135, 13870-13878 10.1021/ja406016j
12. Serras, P.; Palomares, V.; Goni, A.; Gil de Muro, I.; Kubiak, P.; Lezama, L.; Rojo, T. High Voltage Cathode Materials for Na-ion Batteries of General Formula Na3V2O2x(PO4)2F3-2x J. Mater. Chem. 2012, 22, 22301-22308 10.1039/c2jm35293a
13. Xu, M.; Wang, L.; Zhao, X.; Song, J.; Xie, H.; Lu, Y.; Goodenough, J. B. Na3V2O2(PO4)2F/Graphene Sandwich Structure for High-Performance Cathode of a Sodium-Ion Battery Phys. Chem. Chem. Phys. 2013, 15, 13032-13037 10.1039/c3cp52408f
14. Huang, H.; Yin, S.-C.; Nazar, L. F. Approaching Theoretical Capacity of LiFePO4 at Room Temperature at High Rates Electrochem. Solid-State Lett. 2001, 4, A170-A172 10.1149/1.1396695
15. Mi, C. H.; Zhao, X. B.; Cao, G. S.; Tu, J. P. In Situ Synthesis and Properties of Carbon-Coated LiFePO4 as Li-Ion Battery Cathodes J. Electrochem. Soc. 2005, 152, A483-A487 10.1149/1.1852438
16. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
17. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
18. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
19. Jain, A.; Hautier, G.; Moore, C. J.; Ong, S. P.; Fischer, C. C.; Mueller, T.; Persson, K. A.; Ceder, G. A High-Throughput Infrastructure for Density Functional Theory Calculations Comput. Mater. Sci. 2011, 50, 2295-2310 10.1016/j.commatsci.2011.02.023
20. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904 10.1063/1.1329672
21. Henkelman, G.; Jónsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985 10.1063/1.1323224
22. Liu, M.; Rong, Z.; Malik, R.; Canepa, P.; Jain, A.; Ceder, G.; Persson, K. A. Spinel Compounds as Multivalent Battery Cathodes: A Systematic Evaluation Based on Ab Initio Calculations Energy Environ. Sci. 2015, 8, 964-974 10.1039/C4EE03389B
23. Ong, S. P.; Chevrier, V. L.; Hautier, G.; Jain, A.; Moore, C.; Kim, S.; Ma, X.; Ceder, G. Voltage, Stability and Diffusion Barrier Differences Between Sodium-Ion and Lithium-Ion Intercalation Materials Energy Environ. Sci. 2011, 4, 3680-3688 10.1039/c1ee01782a
24. Dathar, G. K. P.; Sheppard, D.; Stevenson, K. J.; Henkelman, G. Calculations of Li-Ion Diffusion in Olivine Phosphates Chem. Mater. 2011, 23, 4032-4037 10.1021/cm201604g
25. Lin, H.; Wen, Y.; Zhang, C.; Zhang, L.; Huang, Y.; Shan, B.; Chen, R. A GGA+U Study of Lithium Diffusion in Vanadium Doped LiFePO4 Solid State Commun. 2012, 152, 999-1003 10.1016/j.ssc.2012.03.027
26. Xu, B.; Meng, S. Factors Affecting Li Mobility in Spinel LiMn2O4-A First-Principles Study by GGA and GGA+U Methods J. Power Sources 2010, 195, 4971-4976 10.1016/j.jpowsour.2010.02.060
27. Morgan, D.; van der Ven, A.; Ceder, G. Li Conductivity in LixMPO4 (M = Mn, Fe, Co, Ni) Olivine Materials Electrochem. Solid-State Lett. 2004, 7, A30-A32 10.1149/1.1633511
28. Zhou, F.; Cococcioni, M.; Marianetti, C. A.; Morgan, D.; Ceder, G. First-Principles Prediction of Redox Potentials in Transition-Metal Compounds with LDA+ U Phys. Rev. B: Condens. Matter Mater. Phys. 2004, 70, 235121 10.1103/PhysRevB.70.235121
29. Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G.; Kocher, M.; Cholia, S.; Gunter, D.; Chevrier, V. L.; Persson, K. A.; Ceder, G. Python Materials Genomics (Pymatgen): A Robust, Open-Source Python Library for Materials Analysis Comput. Mater. Sci. 2013, 68, 314-319 10.1016/j.commatsci.2012.10.028
30. Liu, Z.; Hu, Y.-Y.; Dunstan, M. T.; Huo, H.; Hao, X.; Zou, H.; Zhong, G.; Yang, Y.; Grey, C. P. Local Structure and Dynamics in the Na-Ion Battery Positive Electrode Material Na3V2(PO4)2F3 Chem. Mater. 2014, 26, 2513-2521 10.1021/cm403728w
31. Bianchini, M.; Brisset, N.; Fauth, F.; Weill, F.; Elkaim, E.; Suard, E.; Masquelier, C.; Croguennec, L. Na3V2(PO4)2F3 Revisited: A High-Resolution Diffraction Study Chem. Mater. 2014, 26, 4238-4247 10.1021/cm501644g
32. van der Ven, A.; Ceder, G. Lithium Diffusion in Layered LixCoO2 Electrochem. Solid-State Lett. 2000, 3, 301-304 10.1149/1.1391130
33. Li, X.; Wu, D.; Zhou, Y.-N.; Liu, L.; Yang, X.-Q.; Ceder, G. O3-Type Na(Mn0.25Fe0.25Co0.25Ni0.25)O2: A Quaternary Layered Cathode Compound for Rechargeable Na-ion Batteries Electrochem. Commun. 2014, 49, 51-54 10.1016/j.elecom.2014.10.003