Concentration-dependent ordering of lithiated amorphous TiO2

Journal of Physical Chemistry C

Volumn 117, Issue 8, 2013, Pages 3834-3845

  Yildirim, Handan ^a   Greeley, Jeffrey P ^b   Sankaranarayanan, Subramanian K R S ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LITHIUM-ION BATTERIES; METALS; MOLECULAR DYNAMICS; STABILITY; TITANIUM DIOXIDE;

CONCENTRATION-DEPENDENT; CONFIGURATIONAL ENERGY; DIFFUSIONAL CHARACTERISTICS; DISORDER-ORDER TRANSITIONS; EXTREME PRESSURE CONDITIONS; INDUCED PHASE TRANSITION; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURAL STABILITIES;

OXIDE MINERALS;

EID: 84874583575     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp312079r     Document Type: Article

References (62)

1. Tarascon, J. M.; Armand, M. Issues and Challenges Facing Rechargeable Lithium Batteries Nature 2001, 414, 359-368
2. Etacheri, V.; Marom, R.; Elazari, R.; Salitra, G.; Aurbach, D. Challenges in the Development of Advanced Li-Ion Batteries: A Review Energy Environ. Sci. 2011, 4, 3243-3262
3. Newman, J.; Thomas, K. E.; Hafezi, H.; Wheeler, D. R. Modeling of Lithium-Ion Batteries J. Power Sources 2003, 119, 838-843
4. Stamps, A. T.; Holland, C. E.; White, R. E.; Gatzke, E. P. Analysis of Capacity Fade in a Lithium Ion Battery J. Power Sources 2005, 150, 229-239
5. Pal, S.; Damle, S.; Patel, S.; Dutta, M. K.; Kumta, P. N.; Maiti, S. Micromechanisms of Capacity Fade in Silicon Anode for Lithium-Ion Batteries ECS Trans. 2012, 41, 87-99
6. Arora, P.; White, R. E.; Doyle, M. Capacity Fade Mechanisms and Side Reactions in Lithium-Ion Batteries J. Electrochem. Soc. 1998, 145, 3647-3667
7. Premanand, R.; Durairajan, A.; Haran, B.; White, R.; Popov, B. Studies on Capacity Fade of Spinel-Based Li-Ion Batteries J. Electrochem. Soc. 2002, 149, A54-A60
8. Park, M.; Zhang, X.; Chung, M.; Less, G. B.; Sastry, A. M. A Review of Conduction Phenomena in Li-Ion Batteries J. Power Sources 2010, 195, 7904-7929
9. Zhang, D.; Haran, B. S.; Durairajan, A.; White, R. E.; Podrazhansky, Y.; Popov, B. N. Studies on Capacity Fade of Lithium-Ion Batteries J. Power Sources 2000, 91, 122-129
10. Sikha, G.; Ramadass, P.; Haran, B.; White, R. E.; Popov, B. N. Comparison of the Capacity Fade of Sony US 18650 Cells Charged with Different Protocols J. Power Sources 2003, 122, 67-76
11. Landi, B. J.; Ganter, M. J.; Cress, C. D.; DiLeo, R. A.; Raffaelle, R. P. Carbon Nanotubes for Lithium Ion Batteries Energy Environ. Sci. 2009, 2, 638-654
12. Park, M.; Kim, M. G.; Joo, J.; Kim, K.; Kim, J.; Ahn, S.; Cui, Y.; Cho, J. Silicon Nanotube Battery Anodes Nano Lett. 2009, 9, 3844-3847
13. Lee, S. W.; Yabuuchi, N.; Gallant, B. M.; Chen, S.; Kim, B.-S.; Hammond, P. T.; Shao-Horn, Y. High-Power Lithium Batteries from Functionalized Carbon-Nanotube Electrodes Nat. Nanotechnol. 2010, 5, 531-537
14. Song, T.; Xia, J.; Lee, J.; Lee, D. H.; Kwon, M.; Choi, J.-M.; Wu, J.; Doo, K.; Chang, H.; Park, W. Arrays of Sealed Silicon Nanotubes As Anodes for Lithium Ion Batteries Nano Lett. 2010, 10, 1710-1716
15. Wu, H.; Chan, G.; Choi, J. W.; Ryu, Ill.; Yao, Y.; McDowell, M. T.; Lee, S. W.; Jackson, A.; Yang, Y.; Hu, L. Stable Cycling of Double-Walled Silicon Nanotube Battery Anodes Through Solid-Electrolyte Interphase Control Nat. Nanotechnol. 2012, 7, 310-315
16. Kang, N.; Park, J. H.; Choi, J.; Jin, J.; Chun, J.; Jung, G.; Jeong, J.; Park, J.; Lee, S. M.; Kim, H. J. Nanoparticulate Iron Oxide Tubes from Microporous Organic Nanotubes as Stable Anode Materials for Lithium Ion Batteries Angew. Chem., Int. Ed. 2012, 51, 6626-6630
17. Casas, C. D. L.; Wenzhi, L. A Review of Application of Carbon Nanotubes for Lithium Ion Battery Anode Material J. Power Sources 2012, 208, 74-85
18. Schuster, J.; He, G.; Mandlmeier, B.; Yim, T.; Lee, K. T.; Bein, T.; Nazar, L. F. Spherical Ordered Mesoporous Carbon Nanoparticles with High Porosity for Lithium-Sulfur Batteries Angew. Chem., Int. Ed. 2012, 51, 3591-3595
19. 4 Nanoparticles via a Domino-Cascade Model Nat. Mater. 2008, 7, 665-671
20. Su, L.; Jing, Y.; Zhou, Z. Li Ion Battery Materials with Core-Shell Nanostructures Nanoscale 2011, 3, 3967-3983
21. Ji, L.; Lin, Z.; Alcoutlabi, M.; Zhang, X. Recent Developments in Nanostructured Anode Materials for Rechargeable Lithium-Ion Batteries Energy Environ. Sci. 2011, 4, 2682-2699
22. Lee, K. T.; Cho, J. Roles of Nanosize in Lithium Reactive Nanomaterials for Lithium Ion Batteries Nano Today 2011, 6, 28-41
23. Liu, J.; Wang, X.; Peng, Q.; Li, Y. Vanadium Pentoxide Nanobelts: Highly Selective and Stable Ethanol Sensor Materials Adv. Mater. 2005, 17, 764-767
24. 4 Facilitated by a Virus for 3V Lithium Ion Battery Cathodes J. Mater. Chem. 2011, 21, 1033-1039
25. 2 Nanotube Arrays Nanotechnology 2009, 20, 225701-225708
26. Wang, Y.; Cao, G. Developments in Nanostructured Cathode Materials for High-Performance Lithium-Ion Batteries Adv. Mater. 2008, 20, 2251-2269
27. Wang, C. M.; Li, X.; Wang, Z.; Xu, W.; Liu, J.; Gao, F.; Kovarik, L.; Zhang, J. G.; Howe, J.; Burton, D. J. In Situ TEM Investigation of Congruent Phase Transition and Structural Evolution of Nanostructured Silicon/Carbon Anode for Lithium Ion Batteries Nano Lett. 2012, 12, 1624-16232
28. Zhao, N.; Fu, L.; Yang, L.; Zhang, T.; Wang, G.; Wu, Y.; Ree, T. V. Nanostructured Anode Materials for Li-Ion Batteries Pure Appl. Chem. 2008, 80, 2283-2295
29. Liu, J.; Xue, D. Hollow Nanostructured Anode Materials for Li-Ion Batteries Nanoscale Res. Lett. 2010, 5, 1525-1534
30. Ellis, B.; Herle, P. S.; Rho, Y.-H.; Nazar, L. F.; Dunlap, R.; Perry, L. K.; Ryan, D. H. Nanostructured Materials for Lithium-Ion Batteries: Surface Conductivity vs Bulk Ion/Electron Transport Faraday Discuss. 2007, 134, 119-141
31. Su, X.; Wu, Q. L.; Zhan, X.; Wu, J.; Wei, S.; Guo, Z. Advanced Titania Nanostructures and Composites for Lithium Ion Battery J. Mater. Sci. 2012, 47, 2519-2534
32. Ge, M.; Rong, J.; Fang, X.; Zhou, C. Porous Doped Silicon Nanowires for Lithium Ion Battery Anode with Long Cycle Life Nano Lett. 2012, 12, 2318-2323
33. Stephensona, D. E.; Walkera, B. C.; Skeltona, C. B.; Gorzkowskib, E. P.; Rowenhorstb, D. J.; Wheelera, D. R. Modeling 3D Microstructure and Ion Transport in Porous Li-Ion Battery Electrodes Electrochem. Soc. 2011, 158, A781-A789
34. Cho, J. Porous Si Anode Materials for Lithium Rechargeable Batteries J. Mater. Chem. 2010, 20, 4009-4014
35. Koo, B.; Xiong, H.; Slater, M. D.; Prakapenka, V. B.; Balasubramanian, M.; Podsiadlo, P.; Johnson, C. S.; Rajh, T.; Shevchenko, E. V. Hollow Iron Oxide Nanoparticles for Application in Lithium Ion Batteries Nano Lett. 2012, 12, 2429-2435
36. Zhao, X.; Hayner, C. M.; Kung, M. C.; Kung, H. H. In-Plane Vacancy-Enabled High-Power Si-Graphene Composite Electrode for Lithium-Ion Batteries Adv. Energy Mater. 2011, 1, 1079-1084
37. Xu, B.; Qian, D.; Wang, Z.; Meng, Y. S. Recent Progress in Cathode Materials Research for Advanced Lithium Ion Batteries Mater. Sci. Eng., R 2012, 73, 51-65
38. 2 Nanotubes J. Phys. Chem. C 2012, 116, 3181-3187
39. Kerisit, S.; Deskins, N. A.; Rosso, K. M.; Dupuis, M. A Shell Model for Atomistic Simulation of Charge Transfer in Titania J. Phys. Chem. C 2008, 112, 7678-7688
40. 2 J. Phys. Chem. C 2011, 115, 15661-15673
41. Sankaranarayanan, S. K. R. S.; Ramanathan, S. Interface Proximity Effects on Ionic Conductivity in Nanoscale Oxide-Ion Conducting Yttria Stabilized Sirconia: An Atomistic Simulation Study J. Chem. Phys. 2011, 134, 064703-064714
42. 2 Phys. Status Solidi B 2007, 244, 1280-1287
43. 2 Mol. Simul. 1991, 6, 239-244
44. Collins, D. R.; Smith, W. Council for the Central Laboratory of Research Councils, Daresbury, Research Report DL-TR-96-001, 1996.
45. 2 by Electron, X-ray Diffraction, and Reverse Monte Carlo Simulations J. Non-Cryst. Solids 1998, 231, 17-30
46. 2 Studied with XPS J. Phys. Chem. B 1997, 101, 3087-3090
47. 2 Polymorphs J. Phys. Chem. C 2009, 113, 20998-21007
48. Smith, W.; Todorov, I. T. A Short Description of DL-POLY Mol. Simul. 2006, 32, 935-943
49. 2 Films Prepared by Reactive Evaporation Thin Solid Films 2000, 371, 218-224
50. Diebold, U. The Surface Science of Titanium Dioxide Surf. Sci. Rep. 2003, 48, 53-229
51. 2 Phys. Rev. B 2012, 86, 064201-064221
52. 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
53. Blöchl, P. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979.
54. Perdew, J. P.; Ernzerhof, M.; Burke, K. Rationale for Mixing Exact Exchange with Density Functional Approximations J. Chem. Phys. 1996, 105, 9982-9986
55. 2 Phys. Chem. Chem. Phys. 2012, 14, 4565-4576
56. Steinhardt, P. J.; Nelson, D. R.; Ronchetti, M. Bond-Orientational Order in Liquids and Glasses Phys. Rev. B 1983, 28, 784-805
57. Wang, Y.; Teitel, S.; Dellagoa, C. Melting of Icosahedral Gold Nanoclusters from Molecular Dynamics Simulations J. Chem. Phys. 2005, 122, 214722-214738
58. 2 J. Chem. Phys. 2007, 127, 164502-164512
59. Chakraborty, S. N.; Chakravarty, C. Entropy, Local Order, and the Freezing Transition in Morse Liquids Phys. Rev. E 2007, 76, 011201-011210
60. Goel, T.; Patra, C. N.; Mukherjee, T.; Chakravarty, C. Excess Entropy Scaling of Transport Properties of Lennard-Jones Chains J. Chem. Phys. 2008, 129, 164904-164913
61. Agarwal, M.; Chakravarty, C. Relationship Between Structure, Entropy, and Mobility in Network-Forming Ionic Melts Phys. Rev. E 2009, 79, 030202-030206
62. Baranyai, A.; Evans, D. J. Direct Entropy Calculation from Computer Simulation of Liquids Phys. Rev A 1989, 40, 3817-3822