Facet-dependent disorder in pristine high-voltage lithium-manganese-rich cathode material

ACS Nano

Volumn 8, Issue 12, 2014, Pages 12710-12716

  Dixit, Hemant ^a   Zhou, Wu ^a   Idrobo, Juan Carlos ^b   Nanda, Jagjit ^a,c   Cooper, Valentino R ^a  

^a Materials Science and Technology Division   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c University of Tennessee   (United States)

Author keywords

antisite defects; Li ion battery; migration barriers; Ni segregation; surface

Indexed keywords

ATOMS; CALCULATIONS; CATHODES; ELECTRON ENERGY LEVELS; ELECTRON ENERGY LOSS SPECTROSCOPY; ELECTRON SCATTERING; ENERGY DISSIPATION; LITHIUM-ION BATTERIES; MANGANESE; SEGREGATION (METALLOGRAPHY); SURFACE RECONSTRUCTION; SURFACE SEGREGATION; SURFACES;

ANTI-SITE DEFECT; ELECTROCHEMICAL CYCLING; FIRST-PRINCIPLES CALCULATION; LONG TERM STABILITY; MATERIAL PERFORMANCE; MIGRATION BARRIERS; PRISTINE MATERIALS; Z-CONTRAST IMAGING;

LITHIUM METALLOGRAPHY;

EID: 84919725920     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn505740v     Document Type: Article

References (32)

1. Kang, B.; Ceder, G. Battery Materials for Ultrafast Charging and Discharging Nature 2009, 458, 190-193
2. Chiang, Y.-M. Building a Better Battery Science 2010, 330, 1485-1486
3. Aricò, A. S.; Bruce, P.; Scrosati, B.; Tarascon, J.-M.; Van Schalkwijk, W. Nanostructured Materials for Advanced Energy Conversion and Storage Devices Nat. Mater. 2005, 4, 366-377
4. 2 (M = Mn, Ni, Co) Electrodes for Lithium-Ion Batteries J. Mater. Chem. 2007, 17, 3112-3125
5. 2 for Lithium-Ion Batteries Electrochem. Solid-State Lett. 2001, 4, A191-A194
6. 2 J. Power Sources 2013, 236, 250-258
7. 2 J. Power Sources 2012, 216, 179-186
8. 2 J. Power Sources 2012, 199, 220-226
9. Yang, F.; Liu, Y.; Martha, S. K.; Wu, Z.; Andrews, J. C.; Ice, G. E.; Pianetta, P.; Nanda, J. Nanoscale Morphological and Chemical Changes of High Voltage Lithium-Manganese Rich NMC Composite Cathodes with Cycling Nano Lett. 2014, 14, 4334-4341
10. 2 Cathode during High Voltage Cycling Resolved by In Situ X-ray Diffraction J. Power Sources 2013, 229, 239-248
11. Mohanty, D.; Li, J.; Abraham, D. P.; Huq, A.; Payzant, E. A.; Wood, D. L.; Daniel, C. Unraveling the Voltage-Fade Mechanism in High-Energy-Density Lithium-Ion Batteries: Origin of the Tetrahedral Cations for Spinel Conversion Chem. Mater. 2014, 26, 6272-6280
12. 2 J. Am. Chem. Soc. 2006, 128, 8694-8698
13. 2 Chem. Mater. 2009, 21, 2733-2745
14. Lin, F.; Markus, I. M.; Nordlund, D.; Weng, T.-C.; Asta, M. D.; Xin, H. L.; Doeff, M. M. Surface Reconstruction and Chemical Evolution of Stoichiometric Layered Cathode Materials for Lithium-Ion Batteries Nat. Commun. 2014, 5, 3529
15. Gu, M.; Belharouak, I.; Genc, A.; Wang, Z.; Wang, D.; Amine, K.; Gao, F.; Zhou, G.; Thevuthasan, S.; Baer, D. R.; Zhang, J.-G.; Browning, N. D.; Liu, J.; Wang, C. Conflicting Roles of Nickel in Controlling Cathode Performance in Lithium Ion Batteries Nano Lett. 2012, 12, 5186-5191
16. Lin, F.; Nordlund, D.; Weng, T.-C.; Zhu, Y.; Ban, C.; Richards, R. M.; Xin, H. L. Phase Evolution for Conversion Reaction Electrodes in Lithium-Ion Batteries Nat. Commun. 2014, 5, 3358
17. Lin, F.; Nordlund, D.; Markus, I. M.; Weng, T.-C.; Xin, H. L.; Doeff, M. M. Profiling the Nanoscale Gradient in Stoichiometric Layered Cathode Particles for Lithium-Ion Batteries Energy Environ. Sci. 2014, 7, 3077-3085
18. Lee, J.; Urban, A.; Li, X.; Su, D.; Hautier, G.; Ceder, G. Unlocking the Potential of Cation-Disordered Oxides for Rechargeable Lithium Batteries Science 2014, 343, 519-522
19. Van der Ven, A.; Ceder, G. Lithium Diffusion Mechanisms in Layered Intercalation Compounds J. Power Sources 2001, 97, 529-531
20. Xu, B.; Fell, C. R.; Chi, M.; Meng, Y. S. Identifying Surface Structural Changes in Layered Li-Excess Nickel Manganese Oxides in High Voltage Lithium Ion Batteries: A Joint Experimental and Theoretical Study Energy Environ. Sci. 2011, 4, 2223-2233
21. 2 for Li-Ion Batteries Chem. Mater. 2013, 25, 2319-2326
22. Boulineau, A.; Simonin, L.; Colin, J.-F.; Bourbon, C.; Patoux, S. First Evidence of Manganese-Nickel Segregation and Densification upon Cycling in Li-Rich Layered Oxides for Lithium Batteries Nano Lett. 2013, 13, 3857-3863
23. 2 Cathodes J. Phys. Chem. C 2010, 114, 9528-9533
24. Krivanek, O.; Corbin, G.; Dellby, N.; Elston, B.; Keyse, R.; Murfitt, M.; Own, C.; Szilagyi, Z.; Woodruff, J. An Electron Microscope for the Aberration-Corrected Era Ultramicroscopy 2008, 108, 179-195
25. Lin, F.; Markus, I. M.; Doeff, M. M.; Xin, H. L. Chemical and Structural Stability of Lithium-Ion Battery Electrode Materials under Electron Beam Sci. Rep. 2014, 4, 5694
26. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758
27. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953
28. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15
29. 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
30. Hautier, G.; Ong, S. P.; Jain, A.; Moore, C. J.; Ceder, G. Accuracy of Density Functional Theory in Predicting Formation Energies of Ternary Oxides from Binary Oxides and Its Implication on Phase Stability Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 155208
31. Sheppard, D.; Terrell, R.; Henkelman, G. Optimization Methods for Finding Minimum Energy Paths J. Chem. Phys. 2008, 128, 134106
32. Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M.; Dixit, H.; Lamoen, D.; Partoens, B. A Simplified Approach to the Band Gap Correction of Defect Formation Energies: Al, Ga, and In-Doped ZnO J. Phys. Chem. Solids 2013, 74, 45-50