First-principles study on the thermal stability of LiNiO2 materials coated by amorphous Al2O3 with atomic layer thickness

ACS Applied Materials and Interfaces

Volumn 7, Issue 21, 2015, Pages 11599-11603

  Kang, Joonhee ^a   Han, Byungchan ^b  

^a Daegu Gyeongbuk Institute of Science and Technology   (South Korea)

^b Yonsei University   (South Korea)

Author keywords

amorphous Al2O3; first principles calculations; Li ion battery; surface coating; thermal stability

Indexed keywords

ALUMINA; ALUMINUM COATINGS; ALUMINUM OXIDE; CALCULATIONS; CATHODES; CHEMICAL BONDS; COATED MATERIALS; CORUNDUM; CORUNDUM DEPOSITS; DENSITY FUNCTIONAL THEORY; DEPOSITS; IONS; LITHIUM-ION BATTERIES; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; NICKEL COMPOUNDS; PHASE INTERFACES; PHASE TRANSITIONS; STABILITY; THERMODYNAMIC STABILITY;

AB INITIO MOLECULAR DYNAMICS; CATH-ODE MATERIALS; ELECTROCHEMICAL ENERGY; ELECTROCHEMICAL STABILITIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; INSTABILITY PROBLEMS; SURFACE COATINGS;

LITHIUM COMPOUNDS;

EID: 84930681864     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b02572     Document Type: Article

References (37)

1. Armand, M.; Tarascon, J.-M. Building Better Batteries Nature 2008, 451, 652-657
2. Lindley, D. Smart Grids: The Energy Storage Problem Nature News 2010, 463, 18-20
3. Scrosati, B.; Garche, J. Lithium Batteries: Status, Prospects and Future J. Power Sources 2010, 195, 2419-2430
4. Scrosati, B.; Hassoun, J.; Sun, Y.-K. Lithium-Ion Batteries. A Look into the Future Energy Environ. Sci. 2011, 4, 3287-3295
5. Tarascon, J.-M.; Armand, M. Issues and Challenges Facing Rechargeable Lithium Batteries Nature 2001, 414, 359-367
6. Wang, Q.; Ping, P.; Zhao, X.; Chu, G.; Sun, J.; Chen, C. Thermal Runaway Caused Fire and Explosion of Lithium Ion Battery J. Power Sources 2012, 208, 210-224
7. 2 and the Decomposition Mechanism Solid State Ionics 1998, 109, 295-302
8. Wang, L.; Maxisch, T.; Ceder, G. A First-Principles Approach to Studying the Thermal Stability of Oxide Cathode Materials Chem. Mater. 2007, 19, 543-552
9. Jung, Y. S.; Cavanagh, A. S.; Riley, L. A.; Kang, S. H.; Dillon, A. C.; Groner, M. D.; George, S. M.; Lee, S. H. Ultrathin Direct Atomic Layer Deposition on Composite Electrodes for Highly Durable and Safe Li-Ion Batteries Adv. Mater. 2010, 22, 2172-2176
10. Chen, Z.; Qin, Y.; Amine, K.; Sun, Y.-K. Role of Surface Coating on Cathode Materials for Lithium-Ion Batteries J. Mater. Chem. 2010, 20, 7606-7612
11. 3 Thin Film on Layer Structure Cathode for Enhanced Cycleability in Lithium-Ion Batteries Electrochim. Acta 2010, 55, 4002-4006
12. 3 Atomic Layer Deposition for Solid-State Li Batteries J. Electrochem. Soc. 2012, 159, A1120-A1124
13. 2 for Li-Ion Vehicular Applications Nano Lett. 2010, 11, 414-418
14. 2 as a Layered-Cathode Material J. Power Sources 2011, 196, 3317-3324
15. 2 Cathode for Lithium-Ion Batteries J. Electrochem. Soc. 2011, 158, A1298-A1302
16. 2 Cathode Material Using ALD Adv. Energy Mater. 2013, 3, 1299-1307
17. 2 cathode material in lithium ion batteries Adv. Energy Mater. 2014, 4, 1300787
18. 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.
19. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
20. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
21. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
22. Dudarev, S.; Botton, G.; Savrasov, S.; Humphreys, C.; Sutton, A. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+ U Study Phys. Rev. B 1998, 57, 1505-1509
23. 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 2004, 70, 235121
24. 12 (M = Ge, Si, Sn, Al or P, and X = O, S or Se) Family of Superionic Conductors Energy Environ. Sci. 2013, 6, 148-156
25. 3 Atomic Layer Deposition Chem. Mater. 2004, 16, 639-645
26. 3 Thin Films Chem. Mater. 2011, 23, 4669-4675
27. Meng, X.; Yang, X. Q.; Sun, X. Emerging Applications of Atomic Layer Deposition for Lithium-Ion Battery Studies Adv. Mater. 2012, 24, 3589-3615
28. Liu, J.; Sun, X. Elegant Design of Electrode and Electrode/Electrolyte Interface in Lithium-Ion Batteries by Atomic Layer Deposition Nanotechnology 2015, 26, 024001
29. Myung, S.-T.; Izumi, K.; Komaba, S.; Sun, Y.-K.; Yashiro, H.; Kumagai, N. Role of Alumina Coating on Li-Ni-Co-Mn-O Particles as Positive Electrode Material for Lithium-Ion Batteries Chem. Mater. 2005, 17, 3695-3704
30. 3 Thin Film on Layer Structure Cathode for Enhanced Cycleability in Lithium-Ion Batteries Electrochim. Acta 2010, 55, 4002-4006
31. Vargel, C. Corrosion of Aluminium; Elsevier: Oxford, U.K., 2004.
32. Silvi, B.; Savin, A. Classification of Chemical Bonds Based on Topological Analysis of Electron Localization Functions Nature 1994, 371, 683-686
33. Sanchez, J.; El-Mansy, S.; Sun, B.; Scherban, T.; Fang, N.; Pantuso, D.; Ford, W.; Elizalde, M.; Martlnez-Esnaola, J.; Martln-Meizoso, A. Cross-Sectional Nanoindentation: A New Technique for Thin Film Interfacial Adhesion Characterization Acta Mater. 1999, 47, 4405-4413
34. 3 Coating Layer during Lithiation in Li-ion Batteries? J. Phys. Chem. Lett. 2013, 4, 2681-2685
35. 3 Layers during Lithiation-Delithiation Cycles Nano Lett. 2011, 11, 4188-4194
36. 3 for Discovery of Battery Coatings J. Phys. Chem. C 2013, 117, 8009-8013
37. Götzmann, O. Thermodynamics of Ceramic Breeder Materials for Fusion Reactors J. Nucl. Mater. 1989, 167, 213-224