Defect physics, delithiation mechanism, and electronic and ionic conduction in layered lithium manganese oxide cathode materials

Physical Review Applied

Volumn 3, Issue 2, 2015, Pages

  Hoang, Khang ^a  

^a NORTH DAKOTA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CATHODES; IONIC CONDUCTION; LITHIUM-ION BATTERIES; MANGANESE OXIDE; OXYGEN; POINT DEFECTS; POLARONS;

ELECTROCHEMICAL PERFORMANCE; ELECTRONIC CONDUCTION; EXPERIMENTAL CONDITIONS; FIRST-PRINCIPLES STUDY; HYBRID DENSITY FUNCTIONAL CALCULATIONS; INTRINSIC POINT DEFECTS; LAYERED LITHIUM MANGANESE OXIDE; LITHIUM-ION BATTERY CATHODES;

LITHIUM COMPOUNDS;

EID: 84951804457     PISSN: None     EISSN: 23317019     Source Type: Journal    
DOI: 10.1103/PhysRevApplied.3.024013     Document Type: Article

References (76)

1. B. L. Ellis, K. T. Lee, and L. F. Nazar, Positive electrode materials for Li-ion and Li-batteries, Chem. Mater. 22, 691 (2010). CMATEX 0897-4756 10.1021/cm902696j
2. P. He, H. Yu, D. Li, and H. Zhou, Layered lithium transition metal oxide cathodes towards high energy lithium-ion batteries, J. Mater. Chem. 22, 3680 (2012). JMACEP 0959-9428 10.1039/c2jm14305d
3. M. M. Thackeray, S.-H. Kang, C. S. Johnson, J. T. Vaughey, R. Benedek, and S. A. Hackney, (Equation presented)-stabilized (Equation presented) ((Equation presented), Ni, Co) electrodes for lithium-ion batteries, J. Mater. Chem. 17, 3112 (2007). JMACEP 0959-9428 10.1039/b702425h
4. A. R. Armstrong and P. G. Bruce, Synthesis of layered (Equation presented) as an electrode for rechargeable lithium batteries, Nature (London) 381, 499 (1996). NATUAS 0028-0836 10.1038/381499a0
5. F. Capitaine, P. Gravereau, and C. Delmas, A new variety of (Equation presented) with a layered structure, Solid State Ionics 89, 197 (1996). SSIOD3 0167-2738 10.1016/0167-2738(96)00369-4
6. G. Vitins and K. West, Lithium intercalation into layered (Equation presented), J. Electrochem. Soc. 144, 2587 (1997). JESOAN 0013-4651 10.1149/1.1837869
7. V. Massarotti, M. Bini, D. Capsoni, A. Altomare, and A. G. G. Moliterni, Ab initio structure determination of (Equation presented) from x-ray powder diffraction data, J. Appl. Crystallogr. 30, 123 (1997). JACGAR 0021-8898 10.1107/S0021889896012460
8. M. Rossouw and M. Thackeray, Lithium manganese oxides from (Equation presented) for rechargeable lithium battery applications, Mater. Res. Bull. 26, 463 (1991). MRBUAC 0025-5408 10.1016/0025-5408(91)90186-P
9. P. Kalyani, S. Chitra, T. Mohan, and S. Gopukumar, Lithium metal rechargeable cells using (Equation presented) as the positive electrode, J. Power Sources 80, 103 (1999). JPSODZ 0378-7753 10.1016/S0378-7753(99)00066-X
10. M. Sathiya, K. Ramesha, G. Rousse, D. Foix, D. Gonbeau, A. S. Prakash, M. L. Doublet, K. Hemalatha, and J.-M. Tarascon, High performance (Equation presented) ((Equation presented)) cathode materials for rechargeable lithium-ion batteries: Their understanding, Chem. Mater. 25, 1121 (2013). CMATEX 0897-4756 10.1021/cm400193m
11. G. Jain, J. Yang, M. Balasubramanian, and J. J. Xu, Synthesis, electrochemistry, and structural studies of lithium intercalation of a nanocrystalline (Equation presented)-like compound, Chem. Mater. 17, 3850 (2005). CMATEX 0897-4756 10.1021/cm0503329
12. D. Y. Yu, K. Yanagida, Y. Kato, and H. Nakamura, Electrochemical activities in (Equation presented), J. Electrochem. Soc. 156, A417 (2009). JESOAN 0013-4651 10.1149/1.3110803
13. J. Lim, J. Moon, J. Gim, S. Kim, K. Kim, J. Song, J. Kang, W. B. Im, and J. Kim, Fully activated (Equation presented) nanoparticles by oxidation reaction, J. Mater. Chem. 22, 11772 (2012). JMACEP 0959-9428 10.1039/c2jm30962a
14. X. Wu, H. Li, H. Fei, C. Zheng, and M. Wei, Facile synthesis of (Equation presented) nanowires for lithium-ion battery cathodes, New J. Chem. 38, 584 (2014). NJCHE5 1144-0546 10.1039/C3NJ00997A
15. Z. Lu and J. R. Dahn, Understanding the anomalous capacity of (Equation presented) cells using in situ x-ray diffraction and electrochemical studies, J. Electrochem. Soc. 149, A815 (2002) JESOAN 0013-4651 10.1149/1.1480014
16. A. Armstrong, A. Robertson, and P. Bruce, Overcharging manganese oxides: Extracting lithium beyond (Equation presented), J. Power Sources 146, 275 (2005). JPSODZ 0378-7753 10.1016/j.jpowsour.2005.03.104
17. D. Pasero, V. McLaren, S. de Souza, and A. R. West, Oxygen nonstoichiometry in (Equation presented): An alternative explanation for its anomalous electrochemical activity, Chem. Mater. 17, 345 (2005). CMATEX 0897-4756 10.1021/cm040186r
18. Y. Okamoto, Ambivalent effect of oxygen vacancies on (Equation presented): A first-principles study, J. Electrochem. Soc. 159, A152 (2012). JESOAN 0013-4651 10.1149/2.079202jes
19. K. Kubota, T. Kaneko, M. Hirayama, M. Yonemura, Y. Imanari, K. Nakane, and R. Kanno, Direct synthesis of oxygen-deficient (Equation presented) for high capacity lithium battery electrodes, J. Power Sources 216, 249 (2012). JPSODZ 0378-7753 10.1016/j.jpowsour.2012.05.061
20. A. D. Robertson and P. G. Bruce, The origin of electrochemical activity in (Equation presented), Chem. Commun. (Cambridge), 2790 (2002). CHCOFS 1359-7345 10.1039/b207945c
21. R. Benedek, M. M. Thackeray, and A. van de Walle, Free energy for protonation reaction in lithium-ion battery cathode materials, Chem. Mater. 20, 5485 (2008). CMATEX 0897-4756 10.1021/cm703042r
22. J.-S. Kim, C. S. Johnson, J. T. Vaughey, M. M. Thackeray, S. A. Hackney, W. Yoon, and C. P. Grey, Electrochemical and structural properties of (Equation presented) electrodes for lithium batteries ((Equation presented), Mn, Zr; (Equation presented)), Chem. Mater. 16, 1996 (2004). CMATEX 0897-4756 10.1021/cm0306461
23. H. Koga, L. Croguennec, M. Ménétrier, P. Mannessiez, F. Weill, and C. Delmas, Different oxygen redox participation for bulk and surface: A possible global explanation for the cycling mechanism of (Equation presented), J. Power Sources 236, 250 (2013). JPSODZ 0378-7753 10.1016/j.jpowsour.2013.02.075
24. Y. Koyama, I. Tanaka, M. Nagao, and R. Kanno, First-principles study on lithium removal from (Equation presented), J. Power Sources 189, 798 (2009). JPSODZ 0378-7753 10.1016/j.jpowsour.2008.07.073
25. R. Xiao, H. Li, and L. Chen, Density functional investigation on (Equation presented), Chem. Mater. 24, 4242 (2012). CMATEX 0897-4756 10.1021/cm3027219
26. E. Lee and K. A. Persson, Structural and chemical evolution of the layered Li-excess (Equation presented) as a function of Li content from first-principles calculations, Adv. Energy Mater. 4, 1400498 (2014). ADEMBC 1614-6832 10.1002/aenm.201400498
27. K. Hoang and M. Johannes, Tailoring native defects in (Equation presented): Insights from first-principles calculations, Chem. Mater. 23, 3003 (2011). CMATEX 0897-4756 10.1021/cm200725j
28. K. Hoang and M. D. Johannes, Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations, J. Mater. Chem. A 2, 5224 (2014). 2050-7488 10.1039/C4TA00673A
29. K. Hoang, Understanding the electronic and ionic conduction and lithium over-stoichiometry in (Equation presented) spinel, J. Mater. Chem. A 2, 18271 (2014). 2050-7488 10.1039/C4TA04116J
30. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003). JCPSA6 0021-9606 10.1063/1.1564060
31. J. Paier, M. Marsman, K. Hummer, G. Kresse, I. C. Gerber, and J. G. Angyan, Screened hybrid density functionals applied to solids, J. Chem. Phys. 124, 154709 (2006). JCPSA6 0021-9606 10.1063/1.2187006
32. P. E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
33. G. Kresse and D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59, 1758 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.59.1758
34. G. Kresse and J. Hafner, Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47, 558(R) (1993). PRBMDO 0163-1829 10.1103/PhysRevB.47.558
35. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996). PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
36. G. Kresse and J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15 (1996). CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
37. S. P. Ong, V. L. Chevrier, and G. Ceder, Comparison of small polaron migration and phase separation in olivine (Equation presented) and (Equation presented) using hybrid density functional theory, Phys. Rev. B 83, 075112 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.83.075112
38. M. D. Johannes, K. Hoang, J. L. Allen, and K. Gaskell, Hole polaron formation and migration in olivine phosphate materials, Phys. Rev. B 85, 115106 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.115106
39. S. P. Ong, Y. Mo, and G. Ceder, Low hole polaron migration barrier in lithium peroxide, Phys. Rev. B 85, 081105(R) (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.081105
40. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Electron-energy-loss spectra and the structural stability of nickel oxide: An (Equation presented) study, Phys. Rev. B 57, 1505 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.57.1505
41. A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators, Phys. Rev. B 52, R5467 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.52.R5467
42. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
43. G. Henkelman, B. P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901 (2000). JCPSA6 0021-9606 10.1063/1.1329672
44. C. G. Van de Walle and J. Neugebauer, First-principles calculations for defects and impurities: Applications to III-nitrides, J. Appl. Phys. 95, 3851 (2004). JAPIAU 0021-8979 10.1063/1.1682673
45. C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations, Phys. Rev. Lett. 102, 016402 (2009). PRLTAO 0031-9007 10.1103/PhysRevLett.102.016402
46. C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, Electrostatic interactions between charged defects in supercells, Phys. Status Solidi (b) 248, 1067 (2011). PSSBBD 0370-1972 10.1002/pssb.201046289
47. K. Reuter and M. Scheffler, Composition, structure, and stability of (Equation presented) as a function of oxygen pressure, Phys. Rev. B 65, 035406 (2001). PRBMDO 0163-1829 10.1103/PhysRevB.65.035406
48. M. W. Chase, Jr., NIST-JANAF Themochemical Tables, Journal of Physical and Chemical Reference Data (NIST, Washington, DC, 1998), 4th ed., Monograph 9, pp. 1-1951.
49. M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides, Phys. Rev. B 56, 1354 (1997). PRBMDO 0163-1829 10.1103/PhysRevB.56.1354
50. K. Momma and F. Izumi, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Crystallogr. 44, 1272 (2011). JACGAR 0021-8898 10.1107/S0021889811038970
51. X. Wu, D. Vanderbilt, and D. R. Hamann, Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory, Phys. Rev. B 72, 035105 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.72.035105
52. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Linear optical properties in the projector-augmented wave methodology, Phys. Rev. B 73, 045112 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.045112
53. F. Zhou, M. Cococcioni, C. Marianetti, D. Morgan, and G. Ceder, First-principles prediction of redox potentials in transition-metal compounds with (Equation presented), Phys. Rev. B 70, 235121 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.70.235121
54. K. F. Young and H. P. R. Frederikse, Compilation of the static dielectric constant of inorganic solids, J. Phys. Chem. Ref. Data 2, 313 (1973). JPCRBU 0047-2689 10.1063/1.3253121
55. L. Wang, T. Maxisch, and G. Ceder, A first-principles approach to studying the thermal stability of oxide cathode materials, Chem. Mater. 19, 543 (2007). CMATEX 0897-4756 10.1021/cm0620943
56. S. P. Ong, L. Wang, B. Kang, and G. Ceder, (Equation presented) phase diagram from first principles calculations, Chem. Mater. 20, 1798 (2008). CMATEX 0897-4756 10.1021/cm702327g
57. A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, The Materials Project: A materials genome approach to accelerating materials innovation, APL Mater. 1, 011002 (2013). AMPADS 2166-532X 10.1063/1.4812323
58. O. Knacke, O. Kubaschewski, and K. Hesselmann, Thermochemical Properties of Inorganic Substances (Springer-Verlag, Berlin, 1991).
59. M. Wang and A. Navrotsky, (Equation presented) ((Equation presented), Fe, and Co): Energetics, polymorphism and phase transformation, J. Solid State Chem. 178, 1230 (2005). JSSCBI 0022-4596 10.1016/j.jssc.2005.01.028
60. M. Wang and A. Navrotsky, Thermochemistry of (Equation presented) ((Equation presented)) spinel, J. Solid State Chem. 178, 1182 (2005). JSSCBI 0022-4596 10.1016/j.jssc.2004.12.007
61. A. M. Stoneham, J. Gavartin, A. L. Shluger, A. V. Kimmel, D. Muñoz Ramo, H. M. Rønnow, G. Aeppli, and C. Renner, Trapping, self-trapping and the polaron family, J. Phys. Condens. Matter 19, 255208 (2007). JCOMEL 0953-8984 10.1088/0953-8984/19/25/255208
62. O. F. Schirmer, (Equation presented) bound small polarons in oxide materials, J. Phys. Condens. Matter 18, R667 (2006). JCOMEL 0953-8984 10.1088/0953-8984/18/43/R01
63. M. Nolan and G. W. Watson, Hole localization in Al doped silica: A (Equation presented) description, J. Chem. Phys. 125, 144701 (2006). JCPSA6 0021-9606 10.1063/1.2354468
64. B. J. Morgan and G. W. Watson, Polaronic trapping of electrons and holes by native defects in anatase (Equation presented), Phys. Rev. B 80, 233102 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.80.233102
65. P. R. L. Keating, D. O. Scanlon, B. J. Morgan, N. M. Galea, and G. W. Watson, Analysis of intrinsic defects in (Equation presented) using a Koopmans-like (Equation presented) approach, J. Phys. Chem. C 116, 2443 (2012). JPCCCK 1932-7447 10.1021/jp2080034
66. Y. Koyama, H. Arai, I. Tanaka, Y. Uchimoto, and Z. Ogumi, Defect chemistry in layered (Equation presented) ((Equation presented), Ni, Mn, and (Equation presented)) by first-principles calculations, Chem. Mater. 24, 3886 (2012). CMATEX 0897-4756 10.1021/cm3018314
67. M. S. Park, First-principles study of native point defects in (Equation presented) and (Equation presented), Phys. Chem. Chem. Phys. 16, 16798 (2014). PPCPFQ 1463-9076 10.1039/C4CP02098G
68. N. Iordanova, M. Dupuis, and K. M. Rosso, Charge transport in metal oxides: A theoretical study of hematite (Equation presented), J. Chem. Phys. 122, 144305 (2005). JCPSA6 0021-9606 10.1063/1.1869492
69. N. Iordanova, M. Dupuis, and K. M. Rosso, Theoretical characterization of charge transport in chromia ((Equation presented)), J. Chem. Phys. 123, 074710 (2005). JCPSA6 0021-9606 10.1063/1.2007607
70. T. Maxisch, F. Zhou, and G. Ceder, Ab initio study of the migration of small polarons in olivine (Equation presented) and their association with lithium ions and vacancies, Phys. Rev. B 73, 104301 (2006). PRBMDO 1098-0121 10.1103/PhysRevB.73.104301
71. Y. Gao, J. Ma, X. Wang, X. Lu, Y. Bai, Z. Wang, and L. Chen, Improved electron/Li-ion transport and oxygen stability of Mo-doped (Equation presented), J. Mater. Chem. A 2, 4811 (2014). 2050-7488 10.1039/c3ta15236g
72. R. D. Shannon, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides, Acta Crystallogr. Sect. A 32, 751 (1976). 2053-2733 10.1107/S0567739476001551
73. N. Yabuuchi, K. Yoshii, S.-T. Myung, I. Nakai, and S. Komaba, Detailed studies of a high-capacity electrode material for rechargeable batteries, (Equation presented), J. Am. Chem. Soc. 133, 4404 (2011). JACSAT 0002-7863 10.1021/ja108588y
74. K. Hoang and M. D. Johannes, First-principles studies of the effects of impurities on the ionic and electronic conduction in (Equation presented), J. Power Sources 206, 274 (2012). JPSODZ 0378-7753 10.1016/j.jpowsour.2012.01.126
75. V. Massarotti, D. Capsoni, M. Bini, G. Chiodelli, C. Azzoni, M. Mozzati, and A. Paleari, Electric and magnetic properties of (Equation presented)- and (Equation presented)-type oxides, J. Solid State Chem. 131, 94 (1997). JSSCBI 0022-4596 10.1006/jssc.1997.7349
76. K. Nakamura, H. Hirano, Y. Michihiro, and T. Moriga, Changes in the local structure and (Equation presented) ion dynamics in lithium manganese oxides prepared by mechanical milling, Solid State Ionics 181, 1359 (2010). SSIOD3 0167-2738 10.1016/j.ssi.2010.07.005