Accelerated discovery of cathode materials with prolonged cycle life for lithium-ion battery

Nature Communications

Volumn 5, Issue , 2014, Pages

  Nishijima, Motoaki ^a   Ootani, Takuya ^a   Kamimura, Yuichi ^a   Sueki, Toshitsugu ^a   Esaki, Shogo ^a   Murai, Shunsuke ^b   Fujita, Koji ^b   Tanaka, Katsuhisa ^b   Ohira, Koji ^b   Koyama, Yukinori ^b   Tanaka, Isao ^b  

^a SHARP CORPORATION   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

FERRIC PHOSPHATE; LITHIUM ION;

CHEMICAL COMPOSITION; ESTIMATION METHOD; LITHIUM; PERFORMANCE ASSESSMENT; RENEWABLE RESOURCE;

ARTICLE; CALCULATION; CATHODE; CHEMICAL COMPOSITION; DENSITY FUNCTIONAL THEORY; ELECTRIC BATTERY; ELECTRONICS; LIFE CYCLE; SCREENING; SYNTHESIS;

EID: 84905509744     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/ncomms5553     Document Type: Article

References (23)

1. Padhi, A. K., Nanjundaswamy, K. S. & Goodenough, J. B. Phospho-olivines as positive-electrode materials for rechargeable lithium batteries. J. Electrochem. Soc. 144, 1188-1194 (1997 (Pubitemid 127617775)
2. Yamada, A., Chung, S. C. & Hinokuma, K. Optimized LiFePO4 for lithium battery cathodes. J. Electrochem. Soc. 148, A224-A229 (2001
3. Service, R. F. Materials scientists look to a data-intensive future. Science 335, 1434-1435 (2012
4. Ceder, G. Opportunities and challenges for first-principles materials design and applications to Li battery materials. MRS Bull. 35, 693-701 (2010
5. Jain, A. et al. Commentary: The materials project: A materials genome approach to accelerating materials innovation. APL Mat. 1, 011002 (2013
6. Curtarolo, S. et al. The high-throughput highway to computational materials design. Nat. Mater. 12, 191-201 (2013
7. Balachandran, P. V., Broderick, S. R. & Rajan, K. Identifying the 'inorganic gene' for high-temperature piezoelectric perovskites through statistical learning. Proc. R. Soc. A 467, 2271-2290 (2011
8. Fujimura, K. et al. Accelerated materials design of lithium superionic conductors based on first-principles calculations and machine learning algorithms. Adv. Energy Mater. 3, 980-985 (2013
9. Carrete, J., Li, W., Mingo, N., Wang, S. & Curtarolo, S. Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling. Phys. Rev. X 4, 011019 (2014
10. Delmas, C., Maccario, M., Croguennec, L., Le Cras, F. & Weill, F. Lithium deintercalation in LiFePO4 nanoparticles via a domino-cascade model. Nat. Mater. 7, 665-671 (2008
11. Wang, D. Y., Wu, X. D., Wang, Z. X. & Chen, L. Q. Cracking causing cyclic instability of LiFePO4 cathode material. J. Power Sources 140, 125-128 (2005
12. Chung, S. Y., Bloking, J. T. & Chiang, Y.-M. Electronically conductive phospho-olivines as lithium storage electrodes. Nat. Mater. 1, 123-128 (2002
13. Meethong, N., Kao, Y.-H., Speakman, S. A. & Chiang, Y.-M. Aliovalent substitutions in olivine lithium iron phosphate and impact on structure and properties. Adv. Funct. Mater. 19, 1060-1070 (2009
14. Izumi, F. & Momma, K. Three-dimensional visualization in Powder Diffraction. Solid State Phenom. 130, 15-20 (2007
15. Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996
16. Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996 (Pubitemid 126631804)
17. Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J. & Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. Phys. Rev. B 57, 1505-1509 (1998 (Pubitemid 128476772)
18. Gash, A. E. et al. Use of epoxides in the sol-gel synthesis of porous iron(III) oxide monoliths from Fe(III) salts. Chem. Mater. 13, 999-1007 (2001 (Pubitemid 32844974)
19. Itoh, H. et al. Preparation of SiO2-Al2O3 gels from tetraethoxysilane and aluminum-chloride-A new sol-gel method using propylene-oxide as a gelation promoter. J. Ceram. Soc. Jpn 101, 1081-1083 (1993
20. Chervin, C. N. et al. Aerogel synthesis of yttria-stabilized zirconia by a non-alkoxide sol-gel route. Chem. Mater. 17, 3345-3351 (2005 (Pubitemid 41047925)
21. Tokudome, Y. et al. Sol-gel synthesis of macroporous YAG from ionic precursors via phase separation route. J. Ceram. Soc. Jpn 115, 925-928 (2007
22. Tokudome, Y., Miyasaka, A., Nakanishi, K. & Hanada, T. Synthesis of hierarchical macro/mesoporous dicalcium phosphate monolith via epoxidemediated sol-gel reaction from ionic precursors. J. Sol-Gel Sci. Technol. 57, 269-278 (2011
23. Hasegawa, G. et al. Facile preparation of monolithic LiFePO4/carbon composites with well-defined macropores for a lithium-ion battery. Chem. Mater. 23, 5208-5216 (2011).