Ab initio structure search and in situ 7Li NMR studies of discharge products in the Li-S battery system

Journal of the American Chemical Society

Volumn 136, Issue 46, 2014, Pages 16368-16377

  See, Kimberly A ^a   Leskes, Michal ^b   Griffin, John M ^b   Britto, Sylvia ^b   Matthews, Peter D ^b   Emly, Alexandra ^c   Van Der Ven, Anton ^d   Wright, Dominic S ^b   Morris, Andrew J ^e   Grey, Clare P ^b,f   Seshadri, Ram ^a,d  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b University of California   (United States)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^d UNIVERSITY OF MICHIGAN   (United States)

^e UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^f STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIGITAL STORAGE; ELECTRIC BATTERIES; LITHIUM; LITHIUM COMPOUNDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SECONDARY BATTERIES;

AB INITIO STRUCTURE; CAPACITY RETENTION; CELL CONFIGURATIONS; COMPUTATIONAL TECHNIQUE; DIRECT OBSERVATIONS; DISCHARGE PROFILES; ENERGY STORAGE APPLICATIONS; GRAVIMETRIC CAPACITY;

LITHIUM BATTERIES;

LITHIUM ION; SULFUR;

AB INITIO CALCULATION; ARTICLE; CELL COMPOSITION; CHEMICAL STRUCTURE; ELECTRIC BATTERY; EXPERIMENTAL STUDY; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 84912550725     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja508982p     Document Type: Article

References (58)

1. CRC Handbook of Chemistry and Physics, 94 th ed.; Haynes, W. M., Ed.; CRC Press: Boca Raton, FL, 2013.
2. Rauh, R. D.; Shuker, F. S.; Marston, J. M.; Brummer, S. B. J. Inorg. Nucl. Chem. 1977, 39, 1761-1766
3. Yamin, H.; Peled, E. J. Power Sources 1983, 9, 281-287
4. Kumaresan, K.; Mikhaylik, Y.; White, R. E. J. Electrochem. Soc. 2008, 155, A576-A582
5. Badoz-Lambling, J.; Bonnaterre, R.; Cauquis, G.; Delamar, M.; Demange, G. Electrochim. Acta 1976, 21, 119-131
6. Yamin, H.; Gorenshtein, A.; Penciner, J.; Sternberg, Y.; Peled, E. J. Electrochem. Soc. 1988, 135, 1045-1048
7. Barchasz, C.; Molton, F.; Duboc, C.; Leprêtre, J.-C.; Patoux, S.; Alloin, F. Anal. Chem. 2012, 84, 3973-3980
8. Nelson, J.; Misra, S.; Yang, Y.; Jackson, A.; Liu, Y.; Wang, H.; Dai, H.; Andrews, J. C.; Cui, Y.; Toney, M. F. J. Am. Chem. Soc. 2012, 134, 6337-6343
9. Lowe, M. A.; Gao, J.; Abruna, H. RSC Adv. 2014, 4, 18347-18353
10. Patel, M. U. M.; Demir-Cakan, R.; Morcrette, M.; Tarascon, J.-M.; Gaberscek, M.; Dominko, R. ChemSusChem 2013, 6, 1177-1181
11. Cuisinier, M.; Cabelguen, P.-E.; Evers, S.; He, G.; Kolbeck, M.; Garsuch, A.; Bolin, T.; Balasubramanian, M.; Nazar, L. F. J. Phys. Chem. Lett. 2013, 4, 3227-3232
12. Bhattacharyya, R.; Key, B.; Chen, H.; Best, A. S.; Hollenkamp, A. F.; Grey, C. P. Nat. Mater. 2010, 9, 504-510
13. Key, B.; Bhattacharyya, R.; Morcrette, M.; Seznéc, V.; Tarascon, J.-M.; Grey, C. P. J. Am. Chem. Soc. 2009, 131, 9239-9249
14. Letellier, M.; Chevallier, F.; Morcrette, M. Carbon 2007, 45, 1025-1034
15. Chevallier, F.; Letellier, M.; Morcrette, M.; Tarascon, J.-M.; Frackowiak, E.; Rouzaud, J.-N.; Béguin, F. Electrochem. Solid-State Lett. 2003, 6, A225-A228
16. Pickard, C. J.; Needs, R. J. J. Phys.: Condens. Matter 2011, 23, 053201
17. Ivanov, A. S.; Morris, A. J.; Bozhenko, K. V.; Pickard, C. J.; Boldyrev, A. I. Angew. Chem., Int. Ed. 2012, 51, 8330-8333
18. Morris, A. J.; Pickard, C. J.; Needs, R. J. Phys. Rev. B 2008, 78, 184102
19. Morris, A. J.; Pickard, C. J.; Needs, R. J. Phys. Rev. B 2009, 80, 144112
20. Morris, A. J.; Needs, R. J.; Salager, E.; Grey, C. P.; Pickard, C. J. Phys. Rev. B 2013, 87, 174108
21. Morris, A. J.; Grey, C. P.; Needs, R. J.; Pickard, C. J. Phys. Rev. B 2011, 84, 224106
22. Patel, M. U. M.; Arčon, I.; Aquilanti, G.; Stievano, L.; Mali, G.; Dominko, R. ChemPhysChem 2014, 15, 894-904
23. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C. Z. Für Krist. 2005, 220, 567-570
24. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
25. Profeta, M.; Mauri, F.; Pickard, C. J. J. Am. Chem. Soc. 2003, 125, 541-548
26. Yates, J. R.; Pickard, C. J.; Mauri, F. Phys. Rev. B 2007, 76, 024401
27. Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 63, 245101
28. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
29. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
30. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
31. Puchala, B.; Van der Ven, A. Phys. Rev. B 2013, 88, 094108
32. Van der Ven, A.; Thomas, J. C.; Xu, Q.; Swoboda, B.; Morgan, D. Phys. Rev. B 2008, 78, 104306
33. Massiot, D.; Fayon, F.; Capron, M.; King, I.; Le Calvé, S.; Alonso, B.; Durand, J.-O.; Bujoli, B.; Gan, Z.; Hoatson, G. Magn. Reson. Chem. 2002, 40, 70-76
34. Cunningham, P. T.; Johnson, S. A.; Cairns, E. J. J. Electrochem. Soc. 1972, 119, 1448-1450
35. Marmorstein, D.; Yu, T..; Striebel, K..; McLarnon, F..; Hou, J.; Cairns, E.. J. Power Sources 2000, 89, 219-226
36. Zhang, Y.; Zhao, Y.; Gosselink, D.; Chen, P. Ionics 2014, 1-5
37. Pascal, T. A.; Wujcik, K. H.; Velasco-Velez, J.; Wu, C.; Teran, A. A.; Kapilashrami, M.; Cabana, J.; Guo, J.; Salmeron, M.; Balsara, N.; Prendergast, D. J. Phys. Chem. Lett. 2014, 1547-1551
38. Faure, R.; Vincent, E. J.; Ruiz, J. M.; Léna, L. Org. Magn. Reson. 1981, 15, 401-403
39. Cassidei, L.; Fiandanese, V.; Marchese, G.; Sciacovelli, O. Org. Magn. Reson. 1984, 22, 486-487
40. Retcofsky, H. L.; Friedel, R. A. J. Am. Chem. Soc. 1972, 94, 6579-6584
41. Zhou, L.; Leskes, M.; Ilott, A. J.; Trease, N. M.; Grey, C. P. J. Magn. Reson. 2013, 234, 44-57
42. Leskes, M.; Drewett, N. E.; Hardwick, L. J.; Bruce, P. G.; Goward, G. R.; Grey, C. P. Angew. Chem., Int. Ed. 2012, 51, 8560-8563
43. Peled, E. J. Electrochem. Soc. 1979, 126, 2047-2051
44. Aurbach, D.; Daroux, M. L.; Faguy, P. W.; Yeager, E. J. Electrochem. Soc. 1988, 135, 1863-1871
45. Moore, A. J.; Leskes, M.; Ball, S.; Potter, R.; Grey, C. P. Abstract no. 414. In Proceedings of the Electrochemical Society Meeting, San Francisco, CA, October 27-November 1, 2013; ECS: Pennington, NJ, 2013.
46. Mikhaylik, Y. V.; Akridge, J. R. J. Electrochem. Soc. 2004, 151, A1969-A1976
47. Hua, X.; Robert, R.; Du, L.-S.; Wiaderek, K. M.; Leskes, M.; Chapman, K. W.; Chupas, P. J.; Grey, C. P. J. Phys. Chem. C 2014, 118, 15169-15184
48. Hu, Y.-Y.; Liu, Z.; Nam, K.-W.; Borkiewicz, O. J.; Cheng, J.; Hua, X.; Dunstan, M. T.; Yu, X.; Wiaderek, K. M.; Du, L.-S.; Chapman, K. W.; Chupas, P. J.; Yang, X.-Q.; Grey, C. P. Nat. Mater. 2013, 12, 1130-1136
49. Leskes, M.; Moore, A. J.; Goward, G. R.; Grey, C. P. J. Phys. Chem. C 2013, 117, 26929-26939
50. Cañas, N. A.; Wolf, S.; Wagner, N.; Friedrich, K. A. J. Power Sources 2013, 226, 313-319
51. See, K. A.; Jun, Y.-S.; Gerbec, J. A.; Sprafke, J. K.; Wudl, F.; Stucky, G. D.; Seshadri, R. ACS Appl. Mater. Interfaces 2014, 6, 10908-10916
52. Gao, J.; Lowe, M. A.; Kiya, Y.; Abruña, H. D. J. Phys. Chem. C 2011, 115, 25132-25137
53. Sciamanna, S. F.; Lynn, S. Ind. Eng. Chem. Res. 1988, 27, 485-491
54. Yu, H.-C.; Ling, C.; Bhattacharya, J.; Thomas, J. C.; Thornton, K.; Van der Ven, A. Energy Environ. Sci. 2014, 7, 1760-1768
55. Zhang, S. S. Energies 2012, 5, 5190-5197
56. Brückner, J.; Thieme, S.; Grossmann, H. T.; Dörfler, S.; Althues, H.; Kaskel, S. J. Power Sources 2014, 268, 82-87
57. Zheng, J.; Lv, D.; Gu, M.; Wang, C.; Zhang, J.-G.; Liu, J.; Xiao, J. J. Electrochem. Soc. 2013, 160, A2288-A2292
58. Doan, T. N. L.; Gosselink, D.; Hoang, T. K. A.; Chen, P. Phys. Chem. Chem. Phys. 2014, 16, 13843