ReaxFF reactive force field simulations on the influence of teflon on electrolyte decomposition during li/swcnt anode discharge in lithium-sulfur batteries

Journal of the Electrochemical Society

Volumn 161, Issue 8, 2014, Pages

  Islam, Md Mahbubul ^a   Bryantsev, Vyacheslav S ^b   Van Duin, Adri C T ^a  

^a The Pennsylvania State University   (United States)

^b Liox Power Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANODES; ELECTRIC BATTERIES; ELECTROLYTES; ETHYLENE; ETHYLENE GLYCOL; FUELS; LITHIUM; MOLECULAR DYNAMICS; PHASE INTERFACES; POLYTETRAFLUOROETHYLENES; REACTION KINETICS; SULFUR;

ANODE-ELECTROLYTE INTERFACES; ELECTROLYTE DECOMPOSITION; ELECTROLYTE DISSOCIATION; ENERGY STORAGE APPLICATIONS; LITHIUM SULFUR BATTERIES; PERFORMANCE DEGRADATION; REACTIVE FORCE FIELD; REACTIVE MOLECULAR DYNAMICS;

LITHIUM BATTERIES;

EID: 84904809777     PISSN: 00134651     EISSN: 19457111     Source Type: Journal    
DOI: 10.1149/2.005408jes     Document Type: Conference Paper

References (55)

1. X. Ji, K. T. Lee, and L. F. Nazar, Nat. Mater., 8, 500 (2009).
2. M.-K. Song, E. J. Cairns, and Y. Zhang, Nanoscale, 5, 2186 (2013).
3. P. G. Bruce, S. A. Freunberger, L. J. Hardwick, and J.-M. Tarascon, Nat. Mater., 11, 19 (2012).
4. J. B. Goodenough and Y. Kim, J. Power Sources, 196, 6688 (2011).
5. D. Aurbach, E. Pollak, R. Elazari, G. Salitra, C. S. Kelley, and J. Affinito, J. Electrochem. Soc., 156, A694 (2009).
6. M. Barghamadi, A. Kapoor, and C. Wen, J. Electrochem. Soc., 160, A1256 (2013).
7. C. Liang, N. J. Dudney, and J. Y. Howe, Chem. Mater., 21, 4724 (2009).
8. M. S. Whittingham, Chem. Rev., 104, 4271 (2004).
9. J. B. Goodenough and K.-S. Park, J. Am. Chem. Soc., 135, 1167 (2013).
10. H. Wang, W.-D. Zhang, Z.-Q. Deng, and M.-C. Chen, Solid State Ion., 180, 212 (2009).
11. T. Osaka, T. Momma, Y. Matsumoto, and Y. Uchida, J. Electrochem. Soc., 144, 1709 (1997).
12. N. J. Dudney, J. Power Sources, 89, 176 (2000).
13. Y. M. Lee, N.-S. Choi, J. H. Park, and J.-K. Park, J. Power Sources, 119-121, 964 (2003).
14. X. Liang, Z. Wen, Y. Liu, M. Wu, J. Jin, H. Zhang, and X. Wu, J. Power Sources, 196, 9839 (2011).
15. S. S. Zhang, Electrochimica Acta, 70, 344 (2012).
16. J.-W. Choi, J.-K. Kim, G. Cheruvally, J.-H. Ahn, H.-J. Ahn, and K.-W. Kim, Electrochimica Acta, 52, 2075 (2007).
17. Y.-X. Yin, S. Xin, Y.-G. Guo, and L.-J. Wan, Angew. Chem. Int. Ed., n/a-n/a (2013).
18. J. Hassoun, J. Kim, D.-J. Lee, H.-G. Jung, S.-M. Lee, Y.-K. Sun, and B. Scrosati, J. Power Sources, 202, 308 (2012).
19. H. S. Ryu, H. J. Ahn, K. W. Kim, J. H. Ahn, K. K. Cho, and T. H. Nam, Electrochimica Acta, 52, 1563 (2006).
20. H. S. Ryu, H. J. Ahn, K. W. Kim, J. H. Ahn, J. Y. Lee, and E. J. Cairns, J. Power Sources, 140, 365 (2005).
21. D.-R. Chang, S.-H. Lee, S.-W. Kim, and H.-T. Kim, J. Power Sources, 112, 452 (2002).
22. G. Zheng, Y. Yang, J. J. Cha, S. S. Hong, and Y. Cui, Nano Lett., 11, 4462 (2011).
23. R. Elazari,G. Salitra,Y. Talyosef, J. Grinblat, C. Scordilis-Kelley, A. Xiao, J. Affinito, and D. Aurbach, J. Electrochem. Soc., 157, A1131 (2010).
24. H. Wang, Y. Yang, Y. Liang, J. T. Robinson, Y. Li, A. Jackson, Y. Cui, and H. Dai, Nano Lett., 11, 2644 (2011).
25. J. Shim, K. A. Striebel, and E. J. Cairns, J. Electrochem. Soc., 149, A1321 (2002).
26. W. Wang, Y. Wang, Y. Huang, C. Huang, Z. Yu, H. Zhang, A. Wang, and K. Yuan, J. Appl. Electrochem., 40, 321 (2010).
27. S. Kim, Y. Jung, and S.-J. Park, J. Power Sources, 152, 272 (2005).
28. E. Peled, Y. Sternberg, A. Gorenshtein, and Y. Lavi, J. Electrochem. Soc., 136, 1621 (1989).
29. H.-S. Ryu, H.-J. Ahn, K.-W. Kim, J.-H. Ahn, K.-K. Cho, T.-H. Nam, J.-U. Kim, and G.-B. Cho, J. Power Sources, 163, 201 (2006).
30. S.-E. Cheon, K.-S. Ko, J.-H. Cho, S.-W. Kim, E.-Y. Chin, and H.-T. Kim, J. Electrochem. Soc., 150, A800 (2003).
31. D. Bedrov, G. D. Smith, and A. C. van Duin, J. Phys. Chem. A, 116, 2978 (2012).
32. S.-P. Kim, A. C. T. van Duin, and V. B. Shenoy, J. Power Sources, 196, 8590 (2011).
33. B. Gao, A. Kleinhammes, X. P. Tang, C. Bower, L. Fleming, Y. Wu, and O. Zhou, Chem. Phys. Lett., 307, 153 (1999).
34. O.-K. Chang, J. C. Hall, J. Phillips, and L. F. Sylvester, (1989).
35. J. Tersoff, Phys. Rev. Lett., 61, 2879 (1988).
36. D. W. Brenner, Phys. Rev. B, 42, 9458 (1990).
37. A. C. Van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu, and W. A. Goddard, J. Phys. Chem. A, 107, 3803 (2003).
38. W. J. Mortier, S. K. Ghosh, and S. Shankar, J. Am. Chem. Soc., 108, 4315 (1986).
39. A. C. Van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, J. Phys. Chem. A, 105, 9396 (2001).
40. K. Chenoweth, A. C. T. van Duin, and W. A. Goddard, J. Phys. Chem. A, 112, 1040 (2008).
41. M. F. Russo Jr. and A. C. T. van Duin, Nucl. Instrum. Methods Phys. Res. Sect. B Beam Interact. Mater. At., 269, 1549 (2011).
42. F. Castro-Marcano, A. M. Kamat, M. F. Russo Jr, A. C. van Duin, and J. P. Mathews, Combust. Flame, 159, 1272 (2012).
43. R. Paupitz, P. a. S. Autreto, S. B. Legoas, S. G. Srinivasan, A. C. T. van Duin, and D. S. Galvao, Nanotechnology, 24, 035706 (2013).
44. A. C. T. van Duin, J. M. A. Baas, and B. van de Graaf, J. Chem. Soc. Faraday Trans., 90, 2881 (1994).
45. Jaguar, version 7.5, Schrödinger, LLC: New York, (2008).
46. A. D. Becke, Phys. Rev. A, 38, 3098 (1988).
47. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988).
48. P. A. Schultz, Phys. Rev. Lett., 84, 1942 (2000).
49. A. E. Mattsson, P. A. Schultz,M. P. Desjarlais, T. R. Mattsson, and K. Leung, Model. Simul. Mater. Sci. Eng., 13, R1 (2005).
50. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
51. V. S. Bryantsev, V. Giordani, W. Walker, J. Uddin, I. Lee, A. C. T. van Duin, G. V. Chase, and D. Addison, J. Phys. Chem. C, 117, 11977 (2013).
52. H. J. C. Berendsen, J. P. M. Postma,W. F. van Gunsteren, A. DiNola, and J. R. Haak, J. Chem. Phys., 81, 3684 (1984).
53. M. M. Islam, A. Ostadhossein, and A. C. T. van Duin, in preparation.
54. H. Yang, H. Bang, K. Amine, and J. Prakash, J. Electrochem. Soc., 152, A73 (2005).
55. Y. Sato and M. Murahara, J. Adhes. Sci. Technol., 18, 1545 (2004).