First-principles Study on the Charge Transport Mechanism of Lithium Sulfide (Li2S) in Lithium-Sulfur Batteries

Chemistry - An Asian Journal

Volumn 11, Issue 8, 2016, Pages 1288-1292

  Kim, B S Do Hoon ^a   Lee, M S Byungju ^a   Park, Kyu Young ^a   Kang, Kisuk ^a  

^a Seoul National University   (South Korea)

Author keywords

conductivity calculation; first principles calculation; lithium sulfide cathode; lithium sulfur batteries; voltage polarization

Indexed keywords

CALCULATIONS; CARRIER TRANSPORT; ELECTRIC BATTERIES; LITHIUM ALLOYS; LITHIUM-ION BATTERIES; SECONDARY BATTERIES; SULFUR; SULFUR COMPOUNDS;

CHARGE TRANSPORT MECHANISMS; ELECTRONIC CONDUCTION; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; LITHIUM SULFIDES; LITHIUM SULFUR BATTERIES; REACTION MECHANISM; VOLTAGE POLARIZATION;

LITHIUM;

EID: 84964391248     PISSN: 18614728     EISSN: 1861471X     Source Type: Journal    
DOI: 10.1002/asia.201600007     Document Type: Article

References (44)

1. M. S. Whittingham, Chem. Rev. 2004, 104, 4271-4302.
2. J. M. Tarascon, M. Armand, Nature 2001, 414, 359-367.
3. Y. Chen, S. A. Freunberger, Z. Peng, O. Fontaine, P. G. Bruce, Nat. Chem. 2013, 5, 489-494;
4. H.-D. Lim, H. Song, J. Kim, H. Gwon, Y. Bae, K.-Y. Park, J. Hong, H. Kim, T. Kim, Y. H. Kim, X. Lepró, R. Ovalle-Robles, R. H. Baughman, K. Kang, Angew. Chem. 2014, 126, 4007-4012;
5. N. Yabuuchi, M. Kajiyama, J. Iwatate, H. Nishikawa, S. Hitomi, R. Okuyama, R. Usui, Y. Yamada, S. Komaba, Nat. Mater. 2012, 11, 512-517;
6. J. Hong, M. Lee, B. Lee, D.-H. Seo, C. B. Park, K. Kang, Nat. Commun. 2014, 5, 5335.
7. P. G. Bruce, S. A. Freunberger, L. J. Hardwick, J.-M. Tarascon, Nat. Mater. 2012, 11, 19-29.
8. J. Shim, K. A. Striebel, E. J. Cairns, J. Electrochem. Soc. 2002, 149, A 1321 -A 1325.
9. X. Ji, K. T. Lee, L. F. Nazar, Nat. Mater. 2009, 8, 500-506.
10. L. Suo, Y.-S. Hu, H. Li, M. Armand, L. Chen, Nat. Commun. 2013, 4, 1481;
11. H. Yao, G. Zheng, P.-C. Hsu, D. Kong, J. J. Cha, W. Li, Z. W. Seh, M. T. McDowell, K. Yan, Z. Liang, V. K. Narasimhan, Y. Cui, Nat. Commun. 2014, 5, 3943;
12. S. Xin, L. Gu, N.-H. Zhao, Y.-X. Yin, L.-J. Zhou, Y.-G. Guo, L.-J. Wan, J. Am. Chem. Soc. 2012, 134, 18510-18513.
13. J. Gao, M. A. Lowe, Y. Kiya, H. c. D. Abruña, J. Phys. Chem. C 2011, 115, 25132-25137;
14. Y. Diao, K. Xie, S. Xiong, X. Hong, J. Electrochem. Soc. 2012, 159, A 421 -A 425;
15. E. S. Shin, K. Kim, S. H. Oh, W. I. Cho, Chem. Commun. 2013, 49, 2004-2006.
16. H. Kim, G. Jeong, Y.-U. Kim, J.-H. Kim, C.-M. Park, H.-J. Sohn, Chem. Soc. Rev. 2013, 42, 9011-9034;
17. J. B. Bates, U. S. Patents, 5,314,765, 1994;
18. A. Zhamu, G. Chen, C. Liu, D. Neff, Q. Fang, Z. Yu, W. Xiong, Y. Wang, X. Wang, B. Z. Jang, Energy Environ. Sci. 2012, 5, 5701-5707.
19. L. Wang, Y. Wang, Y. Xia, Energy Environ. Sci. 2015, 8, 1551-1558;
20. Y. Yang, M. T. McDowell, A. Jackson, J. J. Cha, S. S. Hong, Y. Cui, Nano Lett. 2010, 10, 1486-1491;
21. Y. Yang, G. Zheng, S. Misra, J. Nelson, M. F. Toney, Y. Cui, J. Am. Chem. Soc. 2012, 134, 15387-15394;
22. K. Cai, M.-K. Song, E. J. Cairns, Y. Zhang, Nano Lett. 2012, 12, 6474-6479.
23. H. Park, H. S. Koh, D. J. Siegel, J. Phys. Chem. C 2015, 119, 4675-4683;
24. Z. Liu, D. Hubble, P. B. Balbuena, P. P. Mukherjee, Phys. Chem. Chem. Phys. 2015, 17, 9032-9039.
25. Y. Malozovsky, L. Franklin, C. Ekuma, D. Bagayoko, Int. J. Mod. Phys. B 2015, 29, 1542006.
26. W. Buehrer, F. Altorfer, J. Mesot, H. Bill, P. Carron, H. Smith, J. Phys. Condens. Matter 1991, 3, 1055.
27. S. P. Ong, Y. Mo, G. Ceder, Phys. Rev. B 2012, 85, 081105;
28. M. D. Radin, D. J. Siegel, Energy Environ. Sci. 2013, 6, 2370-2379;
29. B. Lee, J. Kim, G. Yoon, H.-D. Lim, I.-S. Choi, K. Kang, Chem. Mater. 2015, 27, 8406-8413.
30. R. J. D. Tilley, in Defects in Solids, Wiley, 2008, pp. 297-350.
31. R. Huggins, Advanced batteries: materials science aspects, Springer Science & Business Media, 2008.
32. G. Henkelman, B. P. Uberuaga, H. Jónsson, J. Chem. Phys. 2000, 113, 9901-9904.
33. S. Yang, D. J. Siegel, Chem. Mater. 2015, 27, 3852-3860.
34. G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169;
35. P. E. Blöchl, Phys. Rev. B 1994, 50, 17953.
36. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
37. H.-P. Komsa, T. T. Rantala, A. Pasquarello, Phys. Rev. B 2012, 86, 045112.
38. G. Makov, M. Payne, Phys. Rev. B 1995, 51, 4014.
39. S. Waluś, C. Barchasz, R. Bouchet, J.-F. Martin, J.-C. Leprêtre, F. Alloin, Electrochim. Acta 2015, 180, 178-186.
40. K. A. See, M. Leskes, J. M. Griffin, S. Britto, P. D. Matthews, A. Emly, A. Van der Ven, D. S. Wright, A. J. Morris, C. P. Grey, J. Am. Chem. Soc. 2014, 136, 16368-16377;
41. B. Wang, S. M. Alhassan, S. T. Pantelides, Phys. Rev. Appl. 2014, 2, 034004;
42. M. Vijayakumar, N. Govind, E. Walter, S. D. Burton, A. Shukla, A. Devaraj, J. Xiao, J. Liu, C. Wang, A. Karim, Phys. Chem. Chem. Phys. 2014, 16, 10923-10932;
43. A. Kawase, S. Shirai, Y. Yamoto, R. Arakawa, T. Takata, Phys. Chem. Chem. Phys. 2014, 16, 9344-9350;
44. T. A. Pascal, K. H. Wujcik, J. Velasco-Velez, C. Wu, A. A. Teran, M. Kapilashrami, J. Cabana, J. Guo, M. Salmeron, N. Balsara, J. Phys. Chem. Lett. 2014, 5, 1547-1551.