Enhanced electrochemical properties of LiCo0.5Ni0.5O2 by Ti-doping: A first-principle study

Ceramics International

Volumn 41, Issue 2, 2015, Pages 2294-2300

  Hao, Shuang ^a   Zhao, Naiqin ^a,b   Shi, Chunsheng ^a   He, Chunnian ^a   Li, Jiajun ^a   Liu, Enzuo ^a,b  

^a TIANJIN UNIVERSITY   (China)

^b SynBio Research Platform   (China)

Author keywords

High working voltages Li+ diffuse; Stable structure; The removal of electrons

Indexed keywords

CATHODES; COBALT COMPOUNDS; LITHIUM-ION BATTERIES; NICKEL COMPOUNDS; TITANIUM COMPOUNDS;

ELECTROSTATIC ATTRACTIONS; FIRST-PRINCIPLE STUDY; LATTICE DISTORTIONS; LITHIUM DEINTERCALATION; RELAXATION ENERGIES; STABLE STRUCTURES; TOTAL ENERGY CALCULATION; WORKING VOLTAGE;

LITHIUM COMPOUNDS;

EID: 84919429965     PISSN: 02728842     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ceramint.2014.10.034     Document Type: Article

References (32)

1. 2 (0
2. 2/C system Solid State Ion. 69 1994 212 221
3. 2 (R3m) for 4 V secondary lithium cells J. Electrochem. Soc. 140 1993 1862 1870
4. 2 prepared by combustion synthesis Solid State Ion. 158 2003 91 102
5. 2 synthesized at 800 °C from the different combinations of carbonates, oxides, and hydroxides Ceram. Int. 39 2013 5527 5533
6. 2 (R3m) for 4 V secondary lithium cells J. Electrochem. Soc. 141 1994 2972 2977
7. 2 and consequences for the safety of Li-ion cells Solid State Ion. 69 1994 265 270
8. 2 against Jahn-Teller distortion Phys. Rev. B 71 134111 2005
9. 2 electrode materials Solid State Ion. 90 1996 83 90
10. 2 as a long-lived positive active material for lithium-ion batteries J. Power Sources 119-121 2003 175 177
11. 2 from different combinations of carbonates and oxides Ceram. Int. 39 2013 6937 6943
12. 2 Electrochim. Acta 48 2002 219 226
13. 2 Solid State Ion. 140 2001 55 62
14. C. Vogler, B. Löffler, W. Weirather, M. Wohlfahrt-Mehrens, and J. Garche Doped lithium nickel cobalt mixed oxides for the positive electrode in lithium ion batteries Ionics 8 2002 92 99
15. 2 prepared by ion exchange J. Power Sources 14 2005 183 190
16. 4 J. Solid State Electrochem. 15 2010 1263 1269
17. 2 (0≤x≤0.5) as cathode materials for lithium-ion batteries J. Electroanal. Chem. 663 2011 90 97
18. G. Kresse, and J. Hafner Ab initio molecular dynamics for liquid metals Phys. Rev. B 47 1993 558 561
19. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
20. V.I. Anisimov, F. Aryasetiawan, and A.I. Lichtenstein First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method J. Phys. Condens. Matter 9 1997 767 808
21. F. Zhou, M. Cococcioni, C.A. Marianetti, D. Morgan, and G. Ceder First-principles prediction of redox potentials in transition-metal compounds with LDA+U Phys. Rev. B 70 235121 2004
22. M. Methfessel, and A. Paxton High-precision sampling for Brillouin-zone integration in metals Phys. Rev. B 40 1989 3616 3621
23. C.C. Wang, and A. Manthiram Influence of cationic substitutions on the first charge and reversible capacities of lithium-rich layered oxide cathodes J. Mater. Chem. A 1 2013 10209 10217
24. 2 cathode materials Solid State Ion. 164 2003 43 49
25. 2: from first principles calculations Int. J. Electrochem. Sci. 7 2012 9390 9400
26. 2 solid solution Chem. Mater. 21 2009 5607 5616
27. 2 doped with Co and Mn J. Mater. Sci. 47 2012 7558 7563
28. A. Dianat, N. Seriani, M. Bobeth, and G. Cuniberti Effects of Al-doping on the properties of Li-Mn-Ni-O cathode materials for Li-ion batteries: an ab initio study J. Mater. Chem. A 1 2013 9273 9280
29. 4 J. Mater. Chem. 22 2012 18968 18974
30. V.L. Chevrier, S.P. Ong, R. Armiento, M.K.Y. Chan, and G. Ceder Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds Phys. Rev. B 28 075122 2010
31. K. Momma, and F. Izumi VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data J. Appl. Crystallogr. 44 2011 1272 1276
32. W. Tang, E. Sanville, and G.A. Henkelman Grid-based Bader analysis algorithm without lattice bias J. Phys. Condens. Matter 21 2009 084204