Versatile approach combining theoretical and experimental aspects of Raman spectroscopy to investigate battery materials: The case of the LiNi0.5Mn1.5O4 spinel

Journal of Physical Chemistry C

Volumn 120, Issue 30, 2016, Pages 16377-16382

  Boulet Roblin, L ^a   Villevieille, Claire ^a   Borel, Philippe ^b   Tessier, Cécile ^b   Novák, Petr ^a   Ben Yahia, M ^c  

^a PAUL SCHERRER INSTITUTE   (Switzerland)

^b CHU SART TILMAN   (Belgium)

^c UNIV MONTPELLIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC BATTERIES; ELECTRONIC STRUCTURE; MANGANESE; RAMAN SCATTERING;

ACTIVE MATERIAL; BATTERY MATERIALS; ENERGY APPLICATIONS; EXPERIMENTAL ASPECTS; RAMAN INTENSITIES; REACTION MECHANISM; SPINEL CATHODES; VIBRATIONAL MODES;

DENSITY FUNCTIONAL THEORY;

EID: 84980512090     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b04155     Document Type: Article

References (37)

1. 4 Spinels for High-Power Lithium-Ion Batteries J. Electrochem. Soc. 2006, 153, A1345-A1352 10.1149/1.2198110
2. Liu, D.; Zhu, W.; Trottier, J.; Gagnon, C.; Barray, F.; Guerfi, A.; Mauger, A.; Groult, H.; Julien, C. M.; Goodenough, J. B. et al. Spinel Materials for High-Voltage Cathodes in Li-Ion Batteries RSC Adv. 2014, 4, 154-167 10.1039/C3RA45706K
3. 332) in Nonaqueous Lithium Cells J. Electrochem. Soc. 2004, 151, A296-A303 10.1149/1.1639162
4. 4 High-Voltage Lithium-Ion Battery Electrode Materials Chem. Mater. 2006, 18, 3585-3592 10.1021/cm060729s
5. 4 (M = Fe, Co, Ni) at Different Temperatures J. Electrochem. Soc. 2010, 157, A689-A695 10.1149/1.3365025
6. 4 ACS Appl. Mater. Interfaces 2013, 5, 10227-10232 10.1021/am4029526
7. 4 (M = Cr, Fe, and Ga) Cathodes for Lithium-Ion Batteries Chem. Mater. 2012, 24, 3720-3731 10.1021/cm301844w
8. 4 Thin Film Cathode Materials for Lithium Ion Secondary Batteries J. Mater. Chem. 2002, 12, 3688-3693 10.1039/B206764A
9. 4 Spinel Oxides J. Power Sources 2006, 159, 1346-1352 10.1016/j.jpowsour.2005.12.018
10. Baddour-hadjean, R.; Pereira-Ramos, J.-P. Raman Microspectrometry Applied to the Study of Electrode Materials for Lithium Batteries Chem. Rev. 2010, 110, 1278-1319 10.1021/cr800344k
11. Maschio, L.; Kirtman, B.; Rérat, M.; Orlando, R.; Dovesi, R. Ab Initio Analytical Raman Intensities for Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method in an Atomic Orbital Basis. I. Theory J. Chem. Phys. 2013, 139, 164101 10.1063/1.4824442
12. Maschio, L.; Kirtman, B.; Rérat, M.; Orlando, R.; Dovesi, R. Ab Initio Analytical Raman Intensities for Periodic Systems through a Coupled Perturbed Hartree-Fock/Kohn-Sham Method in an Atomic Orbital Basis. II. Validation and Comparison with Experiments J. Chem. Phys. 2013, 139, 164102 10.1063/1.4824443
13. Miwa, K. Prediction of Raman Spectra with Ultrasoft Pseudopotentials Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 094304 10.1103/PhysRevB.84.094304
14. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M., et al. CRYSTAL14 User's Manual; University of Torino: Torino, Italy, 2014.
15. Dovesi, R.; Orlando, R.; Erba, A.; Zicovich-Wilson, C. M.; Civalleri, B.; Casassa, S.; Maschio, L.; Ferrabone, M.; De La Pierre, M.; D'Arco, P. et al. CRYSTAL14: A Program for Theab Initio Investigation of Crystalline Solids Int. J. Quantum Chem. 2014, 114, 1287-1317 10.1002/qua.24658
16. Ferrero, M.; Rérat, M.; Kirtman, B.; Dovesi, R. Calculation of First and Second Static Hyperpolarizabilities of One- to Three-Dimensional Periodic Compounds. Implementation in the CRYSTAL Code J. Chem. Phys. 2008, 129, 244110 10.1063/1.3043366
17. Hohenberg, P.; Kohn, W. The Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871 10.1103/PhysRev.136.B864
18. Kohn, W.; Sham, L. J. Self-Consistent Equations INcluding Exchange and Correlation Effects∗ Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
19. Becke, A. D. Density-Functional thermochemistry.III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648 10.1063/1.464913
20. Raffaella, D.; Bartolomeo, C.; Matteo, F.; Roberto, D. On the Performance of Eleven DFT Functionals in the Description of the Vibrational Properties of Aluminosilicates Int. J. Quantum Chem. 2010, 110, 406-415 10.1002/qua.22301
21. 2(B) Bulk Using First-Principles Density Functional Theory Calculations J. Chem. Phys. 2009, 130, 204501 10.1063/1.3130674
22. 3O12 Almandine J. Phys. Chem. A 2009, 113, 11289-11294 10.1021/jp901993e
23. Civalleri, B.; Napoli, F.; Noel, Y.; Roetti, C.; Dovesi, R. Ab-Initio Prediction of Materials Properties with CRYSTAL: MOF-5 as a Case Study CrystEngComm 2006, 8, 364-371 10.1039/B603150C
24. Ojamäe, L.; Hermansson, K.; Pisani, C.; Causà, M.; Roetti, C. Structural, Vibrational and Electronic Properties of a Crystalline Hydrate from Ab Initio Periodic Hartree-Fock Calculations Acta Crystallogr., Sect. B: Struct. Sci. 1994, 50, 268-279 10.1107/S0108768193010390
25. Towler, M. D.; Allan, N. L.; Harrison, N. M.; Saunders, V. R.; MacKrodt, W. C.; Aprà, E. Ab Initio Study of MnO and NiO Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 5041-5054 10.1103/PhysRevB.50.5041
26. 4 J. Alloys Compd. 2011, 509, 9377-9381 10.1016/j.jallcom.2011.07.045
27. 3+ Concentration and Site Disorder Adv. Mater. 2012, 24, 2109-2116 10.1002/adma.201104767
28. 4 Energy Environ. Sci. 2012, 5, 6047-6051 10.1039/c2ee03068c
29. Long, D. A. The Raman Effect; Wiley: New York, 2002; Vol. 8.
30. Julien, C. M.; Gendron, F.; Amdouni, a.; Massot, M. Lattice Vibrations of Materials for Lithium Rechargeable Batteries. VI: Ordered Spinels Mater. Sci. Eng., B 2006, 130, 41-48 10.1016/j.mseb.2006.02.003
31. 4. Solid State Ionics 2011, 193, 32-38 10.1016/j.ssi.2011.04.007
32. 4 Thin Film Electrodes J. Electrochem. Soc. 2010, 157, A121-A129 10.1149/1.3262622
33. 4 (0 ≤ x ≤ 0.5) Electrochim. Acta 2006, 51, 3365-3373 10.1016/j.electacta.2005.09.035
34. 4 (x = 0, 0.05, and 0.08) Spinel Cathodes for Lithium-Ion Batteries Chem. Mater. 2012, 24, 3101-3109 10.1021/cm301825h
35. 4 with Excellent Cyclic Stability as Cathode of High Voltage Lithium Ion Battery J. Mater. Chem. A 2014, 2, 11987-11995 10.1039/C4TA01810A
36. 4 Cathode Identified by in Situ Single Particle Atomic Force Microscopy Chem. Commun. 2014, 50, 15756-15759 10.1039/C4CC07290A
37. 4 Spinels from First-Principles Theory J. Mater. Chem. 2007, 17, 4908-4913 10.1039/b706814j