Lithium peroxide surfaces are metallic, while lithium oxide surfaces are not

Journal of the American Chemical Society

Volumn 134, Issue 2, 2012, Pages 1093-1103

  Radin, Maxwell D ^a   Rodriguez, Jill F ^a   Tian, Feng ^a   Siegel, Donald J ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CAPACITY LIMITATION; CONDUCTIVE SURFACES; ELECTROCHEMICAL BEHAVIORS; ELECTROCHEMICAL REVERSIBILITY; ELECTRON TRANSPORT; FIRST-PRINCIPLES CALCULATION; HALF-METALLIC; LITHIUM OXIDES; NONMAGNETICS; STABLE SURFACES; STOICHIOMETRIC SURFACES; SURFACE OXYGEN; UNIQUE LI; WULFF CONSTRUCTION;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC DISCHARGES; ELECTROCHEMICAL PROPERTIES; ELECTRONIC STRUCTURE; LITHIUM ALLOYS; MAGNETIC MOMENTS; METALLIC COMPOUNDS; OXIDATION; OXYGEN; SURFACE PROPERTIES;

LITHIUM;

FERROMAGNETIC MATERIAL; LITHIUM; LITHIUM OXIDE; LITHIUM PEROXIDE; OXIDE; OXYGEN; PEROXIDE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL STRUCTURE; ELECTROCHEMICAL ANALYSIS; MOLECULAR STABILITY; PRESSURE; STOICHIOMETRY; SURFACE PROPERTY; TEMPERATURE; THERMODYNAMICS;

EID: 84855927066     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja208944x     Document Type: Article

References (65)

1. Cairns, E. J.; Albertus, P. Annu. Rev. Chem. Biomol. Eng. 2010, 1, 299
2. Energy Storage System Goals, U.S. Advanced Battery Consortium: Southfield, MI, 2006.
3. Beattie, S. D.; Manolescu, D. M.; Blair, S. L. J. Electrochem. Soc. 2009, 156, A44
4. Girishkumar, G.; McCloskey, B.; Luntz, A. C.; Swanson, S.; Wilcke, W. J. Phys. Chem. Lett. 2010, 1, 2193
5. Lu, Y. C.; Gasteiger, H. A.; Parent, M. C.; Chiloyan, V.; Shao-Horn, Y. Electrochem. Solid State Lett. 2010, 13, A69
6. McCloskey, B. D.; Bethune, D. S.; Shelby, R. M.; Girishkumar, G.; Luntz, A. C. J. Phys. Chem. Lett. 2011, 2, 1161
7. Freunberger, S. A.; Chen, Y. H.; Peng, Z. Q.; Griffin, J. M.; Hardwick, L. J.; Barde, F.; Novak, P.; Bruce, P. G. J. Am. Chem. Soc. 2011, 133, 8040
8. Xiao, J.; Hu, J. Z.; Wang, D. Y.; Hu, D. H.; Xu, W.; Graff, G. L.; Nie, Z. M.; Liu, J.; Zhang, J. G. J. Power Sources 2011, 196, 5674
9. Xu, W.; Viswanathan, V. V.; Wang, D. Y.; Towne, S. A.; Xiao, J.; Nie, Z. M.; Hu, D. H.; Zhang, J. G. J. Power Sources 2011, 196, 3894
10. Mizuno, F.; Nakanishi, S.; Kotani, Y.; Yokoishi, S.; Iba, H. Electrochemistry 2010, 78, 403
11. Chase, M. W. NIST-JANAF Thermochemical Tables, 4 th ed.; American Institute of Physics: Melville, NY, 1998.
12. Abraham, K. M.; Jiang, Z. J. Electrochem. Soc. 1996, 143, 1
13. Debart, A.; Bao, J.; Armstrong, G.; Bruce, P. G. J. Power Sources 2007, 174, 1177
14. Lu, Y. C.; Kwabi, D. G.; Yao, K. P. C; Harding, J. R.; Zhou, J. G.; Zuin, L.; Shao-Horn, Y. Energy Environ. Sci. 2011, 4, 2999
15. Laoire, C. O.; Mukerjee, S.; Plichta, E. J.; Hendrickson, M. A.; Abraham, K. M. J. Electrochem. Soc. 2011, 158, A302
16. Ogasawara, T.; Debart, A.; Holzapfel, M.; Novak, P.; Bruce, P. G. J. Am. Chem. Soc. 2006, 128, 1390
17. Read, J. J. Electrochem. Soc. 2002, 149, A1190
18. Thapa, A. K.; Saimen, K.; Ishihara, T. Electrochem. Solid State Lett. 2010, 13, A165
19. Zhang, S. S.; Foster, D.; Read, J. J. Power Sources 2010, 195, 1235
20. Thapa, A. K.; Ishihara, T. J. Power Sources 2011, 196, 7016
21. Xu, W.; Xu, K.; Viswanathan, V. V.; Towne, S. A.; Hardy, J. S.; Xiao, J.; Nie, Z.; Hu, D.; Wang, D.; Zhang, J.-G. J. Power Sources 2011, 196, 9631
22. Xu, Y.; Shelton, W. A. J. Chem. Phys. 2010, 133, 024703
23. Hummelshoj, J. S.; Blomqvist, J.; Datta, S.; Vegge, T.; Rossmeisl, J.; Thygesen, K. S.; Luntz, A. C.; Jacobsen, K. W.; Norskov, J. K. J. Chem. Phys. 2010, 132, 071101
24. Seriani, N. Nanotechnology 2009, 20, 445703
25. Kumar, B.; Kumar, J.; Leese, R.; Fellner, J. P.; Rodrigues, S. J.; Abraham, K. M. J. Electrochem. Soc. 2010, 157, A50
26. Lu, Y. C.; Xu, Z. C.; Gasteiger, H. A.; Chen, S.; Hamad-Schifferli, K.; Shao-Horn, Y. J. Am. Chem. Soc. 2010, 132, 12170
27. Debart, A.; Paterson, A. J.; Bao, J.; Bruce, P. G. Angew. Chem., Int. Ed. 2008, 47, 4521
28. Lu, Y. C.; Gasteiger, H. A.; Shao-Horn, Y. Electrochem. Solid State Lett. 2011, 14, A70
29. Lu, Y. C.; Gasteiger, H. A.; Crumlin, E.; McGuire, R.; Shao-Horn, Y. J. Electrochem. Soc. 2010, 157, A1016
30. Wulff, G. Z Krystallogr. Mineral. 1901, 34, 449
31. Albertus, P.; Girishkumar, G.; McCloskey, B.; Sanchez-Carrera, R. S.; Kozinsky, B.; Christensen, J.; Luntz, A. C. J. Electrochem. Soc. 2011, 158, A343
32. Ishii, Y.; Murakami, J.; Itoh, M. J. Phys. Soc. Jpn. 1999, 68, 696
33. Chen, J. Z.; Hummelshoj, J. S.; Thygesen, K. S.; Myrdal, J. S. G.; Norskov, J. K.; Vegge, T. Catal. Today 2011, 165, 2
34. Ferapontov, Y. A.; Kokoreva, N. V.; Kozlova, N. P.; Ul'yanova, M. A. Russ. J. Gen. Chem. 2009, 79, 891
35. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
36. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15
37. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169
38. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558
39. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251
40. Blochl, P. E. Phys. Rev. B 1994, 50, 17953
41. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
42. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
43. Wallace, D. C. Thermodynamics of Crystals; John Wiley & Sons: New York, 1972.
44. Wei, S. Q.; Chou, M. Y. Phys. Rev. Lett. 1992, 69, 2799
45. Kurth, S.; Perdew, J. P.; Blaha, P. Int. J. Quantum Chem. 1999, 75, 889
46. Wang, L.; Maxisch, T.; Ceder, G. Phys. Rev. B 2006, 73, 6
47. Reuter, K.; Scheffler, M. Phys. Rev. B 2002, 65
48. Foppl, H. Z. Anorg. Allg. Chem. 1957, 291, 12
49. Cota, L. G.; de la Mora, P. Acta Crystallogr., Sect. B: Struct. Sci. 2005, 61, 133
50. CRC Handbook of Chemistry and Physics, 91 st ed.; CRC Press/Taylor and Francis: Boca Raton, FL, 2011.
51. Taylor, D. Trans. J. Br. Ceram. Soc. 1984, 83, 32
52. Berliner, R.; Fajen, O.; Smith, H. G.; Hitterman, R. L. Phys. Rev. B 1989, 40, 12086
53. Tasker, P. W. J. Phys. C: Solid State Phys. 1979, 12, 4977
54. Claudine, N. J. Phys.: Condens. Matter 2000, 12, R367
55. Gallego, S. B., J. I.; Cerda, J.; Munoz, M. C. J. Phys.: Condens. Matter 2005, 17, L451
56. Lau, K. C. C., L.A.; Greeley, J. Presented at the 4th Symposium on Energy Storage: Beyond the Lithium Ion, Richland, WA, 2011.
57. Obrovac, M. N. D., R. A.; Sanderson, R. J.; Dahn, J. R. J. Electrochem. Soc. 2001, 148, A576
58. Poizot, P. L., S.; Grugeon, S.; Dupont, L.; Tarascon, J.-M. Nature 2000, 407, 496
59. Bader, R. F. W. Atoms in Molecules-A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
60. Matsuda, I. H., T.; Konishi, M.; Liu, C.; Morikawa, H.; D'angelo, M.; Hasegawa, S.; Okuda, T.; Kinoshita, T. Phys. Rev. B 2005, 71, 235315
61. McGraw-Hill Encyclopedia of Science & Technology, 10 th ed.; McGraw-Hill: New York, 2007.
62. Kaydanov, V. I. C., T. J.; Young, D. L. Presented at the Materials Research Society Workshop, Denver, CO, 2000.
63. Funk, S. A., G.; Handloser, M.; Kersting, R Opt. Express 2009, 17, 17450
64. Hendry, E.; Koeberg, M.; O'Regan, B.; Bonn, M. Nano Lett. 2006, 6, 755
65. Andriotis, A. N. M., G.; Richter, E.; Menon, M. Phys. Rev. Lett. 2008, 100, 106801