A Joint Computational and Experimental Evaluation of CaMn2O4 Polymorphs as Cathode Materials for Ca Ion Batteries

Chemistry of Materials

Volumn 28, Issue 19, 2016, Pages 6886-6893

  Dompablo, M Elena Arroyo De ^a   Krich, Christopher ^b   Nava Avendaño, Jessica ^c   Biškup, Neven ^d   Palacín, M Rosa ^c   Bardé, Fanny ^b  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b Battery Team   (Belgium)

^c UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^d INSTITUTO PLURIDISCIPLINAR   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CATHODES; ELECTRIC BATTERIES; ELECTRODES; IONS; MANGANESE;

BATTERY TECHNOLOGY; CATH-ODE MATERIALS; COMPUTATIONAL INVESTIGATION; ELECTROCHEMICAL BEHAVIORS; ELECTRODE MATERIAL; EXPERIMENTAL EVALUATION; FIRST-PRINCIPLES CALCULATION; STRUCTURAL FACTOR;

CALCIUM;

EID: 84991073430     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.6b02146     Document Type: Article

References (47)

1. Muldoon, J.; Bucur, C. B.; Gregory, T. Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond Chem. Rev. 2014, 114, 11683-11720 10.1021/cr500049y
2. Aurbach, D.; Lu, Z.; Schechter, A.; Gofer, Y.; Gizbar, H.; Turgeman, R.; Cohen, Y.; Moshkovich, M.; Levi, E. Prototype systems for rechargeable magnesium batteries Nature 2000, 407, 724-727 10.1038/35037553
3. Ponrouch, A.; Frontera, C.; Barde, F.; Palacin, M. R. Towards a Calcium-based rechargeable battery Nat. Mater. 2015, 15, 169 10.1038/nmat4462
4. Turekian, K. K.; Wedepohl, K. H. Distribution of the elements in some major units of the earth's crust Geol. Soc. Am. Bull. 1961, 72, 175-192 10.1130/0016-7606(1961)72[175:DOTEIS]2.0.CO;2
5. Amatucci, G. G.; Badway, F.; Singhal, A.; Beaudoin, B.; Skandan, G.; Bowmer, T.; Plitza, I.; Pereira, N.; Chapman, T.; Jaworski, R. Investigation of yttrium and polyvalent ion intercalation into nanocrystalline vanadium oxide J. Electrochem. Soc. 2001, 148, A940-A950 10.1149/1.1383777
6. Lipson, A. L.; Pan, B.; Lapidus, S. H.; Liao, C.; Vaughey, J. Y.; Ingram, B. J. Rechargable Ca-ion Batteries; A New Energy Storage System Chem. Mater. 2015, 27, 8442-8447 10.1021/acs.chemmater.5b04027
7. Rogosic, J. Towards the Development of Calcium Ion Batteries. Ph.D. Thesis, Massachussets Institute of Technology, 2014.
8. Cabello, M.; Nacimiento, F.; González, J. R.; Ortiz, G.; Alcántara, R.; Lavela, P.; Pérez-Vicente, C.; Tirado, J. L. Advancing towards a veritable calcium-ion battery: CaCo2O4 positive electrode material Electrochem. Commun. 2016, 67, 59-64 10.1016/j.elecom.2016.03.016
9. Islam, M. S.; Fisher, C. A. J. Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties ' Chem. Soc. Rev. 2014, 43, 185-204 10.1039/C3CS60199D
10. Ceder, G. Opportunities and challenges for first-principles materials design and applications to Li battery materials MRS Bull. 2010, 35, 693-701 10.1557/mrs2010.681
11. Meng, Y. S.; Arroyo-de Dompablo, M. E. First principles computational materials desing for energy storage materials in lithium ion batteries Energy Environ. Sci. 2009, 2, 589-609 10.1039/b901825e
12. Ponrouch, A.; Tchitchekova, D.; Frontera, C.; Bardé, F.; Arroyo-de Dompablo, M. E.; Palacín, M. R. Assessing Si-based anodes for Ca-ion batteries: Electrochemical decalciation of CaSi2 Electrochem. Commun. 2016, 66, 75-78 10.1016/j.elecom.2016.03.004
13. Arroyo-de Dompablo, M. E.; Krich, C.; Nava-Avendaño, J.; Palacín, M. R.; Bardé, F. In quest of cathode materials for Ca ion batteries: the CaMO3 perovskites (M = Mo, Cr, Mn, Fe, Co, Ni) Phys. Chem. Chem. Phys. 2016, 18, 19966 10.1039/C6CP03381D
14. 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
15. 4, une nouvelle espèce mińerale Bull. Soc. Fr. Mineral Crystallogr. 1963, 86, 359-367
16. Yamanaka, T.; Uchida, A.; Nakamoto, Y. Structural transition of post-spinel phases CaMn2O4, CaFe2O4, and CaTi2O4 under high pressures up to 80 GPa Am. Mineral. 2008, 93, 1874-1881 10.2138/am.2008.2934
17. Ito, E.; Takahashi, E. Postspinel transformations in the system Mg2SiO4-Fe2SiO4 and some geophysical implications J. Geophys. Res. 1989, 94, 10637-10646 10.1029/JB094iB08p10637
18. Ono, S.; Kikegawa, T.; Ohishi, Y. The stability and compressibility of MgAl2O4 high-pressure polymorphs Phys. Chem. Miner. 2006, 33, 200-206 10.1007/s00269-006-0068-z
19. Errandonea, D., In Pressure-Induced Phase Transitions in AB2 × 4 Chalcogenide Compounds; Springer: Berlin Heidelberg, Vol. 189.
20. Ling, C.; Mizuno, F. Phase Stability of Post-spinel Compound AMn(2)O(4) (A = Li, Na, or Mg) and Its Application as a Rechargeable Battery Cathode Chem. Mater. 2013, 25, 3062-3071 10.1021/cm401250c
21. Yamaura, K.; Huang, Q.; Zhang, L.; Takada, K.; Baba, Y.; Nagai, T.; Matsui, Y.; Kosuda, K.; Takayama-Muromachi, E. Spinel-to-CaFe2O4-type structural transformation in LiMn2O4 under high pressure J. Am. Chem. Soc. 2006, 128, 9448-56 10.1021/ja0612302
22. Liu, X.; Wang, X.; Iyo, A.; Yu, H.; Li, D.; Zhou, H. High stable post-spinel NaMn2O4 cathode of sodium ion battery J. Mater. Chem. A 2014, 2, 14822-14826 10.1039/C4TA03349C
23. Zouari, S.; Ranno, L.; Cheikh-Rouhou, A.; Isnard, O.; Pernet, M.; Wolfers, P.; Strobel, P. New model for the magnetic structure of the marokite-type oxide CaMn2O4 J. Alloys Compd. 2003, 353, 5-11 10.1016/S0925-8388(02)01302-6
24. Kresse, G.; Furthmuller, 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 10.1103/PhysRevB.54.11169
25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
26. Blöch, P. E. Projector augmented-wave method Phys. Rev. B 1994, 50, 17953 10.1103/PhysRevB.50.17953
27. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Szotek, Z.; Temmerman, W. M.; Sutton, A. P. Electronic structure and elastic properties of strongly correlated metal oxides from first principles: LSDA+U, SIC-LSDA and EELS study of UO2 and NiO Phys. Status Solidi A 1998, 166, 429-443 10.1002/(SICI)1521-396X(199803)166:1<429::AID-PSSA429>3.3.CO;2-6
28. Ling, C. D.; Neumeier, J. J.; Argyriou, D. N. Observation of antiferromagnetism in marokite CaMn2O4 J. Solid State Chem. 2001, 160, 167-173 10.1006/jssc.2001.9214
29. Decker, B. F.; Kasper, J. S. the structure of Calcium ferrite Acta Crystallogr. 1957, 10, 332-337 10.1107/S0365110X5700095X
30. Sinha, A. P. B.; Sanjana, N. R.; Biswas, A. B. The crystal structure of cadmium Manganite, Cd(Mn2)O4 Z.Kristallogr. Kristallgeom. Kristallphys. Kristallchem. 1957, 109, 410-421 10.1524/zkri.1957.109.1-6.410
31. Van der Ven, A.; Thomas, J. C.; Xu, Q.; Swoboda, B.; Morgan, D. Nondilute diffusion from first principles: Li diffusion in Li x TiS 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 104306 10.1103/PhysRevB.78.104306
32. Van der Ven, A.; Thomas, J. C.; Xu, Q.; Swoboda, B.; Bhattacharya, J. Linking the electronic structure of solids to their thermodynamic and kinetic properties Math. Comput. Simul. 2010, 80, 1393 10.1016/j.matcom.2009.08.008
33. Deng, Z.; Mo, Y.; Ong, S. P. Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries NPG Asia Mater. 2016, 8, e254 10.1038/am.2016.7
34. Murnaghan, F. D. The Compressibility of Media under Extreme Pressures Proc. Natl. Acad. Sci. U. S. A. 1944, 30, 244 10.1073/pnas.30.9.244
35. Birch, F. Finite Elastic Strain of Cubic Crystals Phys. Rev. 1947, 71, 809 10.1103/PhysRev.71.809
36. Zhang, Y.; Ke, X.; Chen, C.; Yang, J.; Kent, P. Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 024304 10.1103/PhysRevB.80.024304
37. Maradudin, A. A.; Montroll, E. W.; Weiss, G. H. Theory of Lattice Dynamics in The Harmonic Approximation. Academic Press: London, 1971.
38. Florez, M.; Recio, J. M.; Francisco, E.; Blanco, M. A.; Martin Pendas, A. First-principles study of the rocksalt-cesium chloride relative phase stability in alkali halides Phys. Rev. B: Condens. Matter Mater. Phys. 2002, 66, 144112 10.1103/PhysRevB.66.144112
39. Blanco, M. A.; Martin Pendas, A.; Francisco, E.; Recio, J. M.; Franco, R. Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3 J. Mol. Struct.: THEOCHEM 1996, 368, 245-255 10.1016/S0166-1280(96)90571-0
40. Blanco, M. A.; Francisco, E.; Luaña, V. GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasiharmonic Debye model Comput. Phys. Commun. 2004, 158, 57-72 10.1016/j.comphy.2003.12.001
41. McClure, D. S. The distribution of transition metal cations in spinels J. Phys. Chem. Solids 1957, 3, 311-317 10.1016/0022-3697(57)90034-3
42. Oliveira, G. N. P.; Teixeira, R.; Mendonca, T. M.; Silva, M. R.; Correia, J. G.; Lopes, A. M. L.; Araujo, J. P. Local symmetry lowering in CdMn2O4 spinel J. Appl. Phys. 2014, 116, 116 10.1063/1.4903949
43. Wang, Z. W.; Saxena, S. K.; Neumeier, J. J. Raman scattering study on pressure-induced phase transformation of marokite (CaMn2O4) J. Solid State Chem. 2003, 170, 382-389 10.1016/S0022-4596(02)00130-5
44. Arroyo-de Dompablo, M. E.; Morales-Garcia, A.; Taravillo, M. DFT plus U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs J. Chem. Phys. 2011, 135, 054503 10.1063/1.3617244
45. Arroyo-deDompablo, M. E.; Dominko, R.; Gallardo-Amores, J. M.; Dupont, L.; Mali, G.; Ehrenberg, H.; Jamnik, J.; Moran, E. On the energetic stability and electrochemistry of Li2MnSiO4 polymorphs Chem. Mater. 2008, 20, 5574-5584 10.1021/cm801036k
46. Kim, C.; Phillips, P. J.; Key, B.; Yi, T.; Nordlund, D.; Yu, Y. S.; Bayliss, R. D.; Han, S. D.; He, M.; Zhang, Z.; Burrell, A. K.; Klie, R. F.; Cabana, J. Direct Observation of Reversible Magnesium Ion Intercalation into a Spinel Oxide Host Adv. Mater. 2015, 27, 3377-3384 10.1002/adma.201500083
47. Reed, J.; Ceder, G.; Van Der Ven, A. Layered-to-spinel phase transition in LixMnO2 Electrochem. Solid-State Lett. 2001, 4, A78 10.1149/1.1368896