How does lithium salt anion affect oxidation decomposition reaction of ethylene carbonate: A density functional theory study

Journal of Power Sources

Volumn 244, Issue , 2013, Pages 668-674

  Li, Tiantian ^a,b   Xing, Lidan ^a   Li, Weishan ^a   Wang, Yating ^a   Xu, Mengqing ^a   Gu, Fenglong ^a   Hu, Shejun ^a  

^a SOUTH CHINA NORMAL UNIVERSITY   (China)

^b GUIYANG COLLEGE OF TRADITIONAL CHINESE MEDICINE   (China)

Author keywords

Theoretical calculation Decomposition mechanism Ethylene carbonate Anions Lithium ion battery

Indexed keywords

CARBON DIOXIDE; CARBONATION; DECOMPOSITION; ELECTROLYTES; ETHYLENE; IONS; LITHIUM; LITHIUM ALLOYS; LITHIUM-ION BATTERIES; NEGATIVE IONS; OXIDATION;

B3LYP/6-311++G; DECOMPOSITION MECHANISM; DECOMPOSITION PRODUCTS; DECOMPOSITION REACTION; DENSITY FUNCTIONAL THEORY STUDIES; ELECTROLYTE SOLVENT; ETHYLENE CARBONATE; OXIDATION STABILITY;

DENSITY FUNCTIONAL THEORY;

EID: 84886426029     PISSN: 03787753     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jpowsour.2012.12.062     Document Type: Article

References (28)

1. Q. Wang, N. Evans, S.M. Zakeeruddin, I. Exnar, M. Grätzel, J. Am. Chem. Soc. 129 (2007) 3163-3167.
2. Y. Yu, L. Gu, Ch.B. Zhu, P.A. Aken, J. Maier, J. Am. Chem. Soc. 131 (2009) 15984-15985.
3. J.W. Fergus, J. Power Sources 195 (2010) 939-954.
4. Y. Wang, P.B. Balbuena, J. Phys. Chem. B 106 (2002) 4486-4495.
5. K. Xu, Chem. Rev. 104 (2004) 4403-4417.
6. D. Aurbach, K. Gamolsky, B. Markovsky, Y. Gofer, M. Schmidt, U. Heider, Electrochim. Acta 47 (2003) 1423-1439.
7. S.K. Jeong, M. Inaba, Langmuir 17 (2001) 8281-8286.
8. D. Aurbach, Y. Talyosef, B. Markovsky, E. Markevich, E. Zinigrad, L. Asraf, J.S. Gnanaraj, H.J. Kim, Electrochim. Acta 50 (2004) 247-254.
9. J.O. Besenhard, Wiley-VCH, New York, 1999, p. 419.
10. Y.K. Han, U.L. Sang, J.K. OK, Chem. Phys. Lett. 360 (2002) 359-366.
11. M. Arakawa, J. Yamaki, J. Power Sources 54 (1995) 250-253.
12. M. Moshkovich, M. Cojocaru, H.E. Gottlieb, D. Aurbach, J. Electroanal. Chem. 497 (2001) 84-96.
13. Y.X. Wang, S. Nakamura, K. Tasaki, P.B. Balbuena, J. Am. Chem. Soc. 124 (2002) 4408-4421.
14. A. Arora, N.K. Medora, T. Livernois, J. Swart, Int. J. Electric Hybrid Vehicles (2010) 463-491.
15. R.A. Leising, M.J. Palazzo, E.S. Takeuchi, K.J. Takeuchi, J. Power Sources 97-98 (2001) 681-683.
16. L.D. Xing, C.Y. Wang, W.S. Li, M.Q. Xu, X.L. Meng, S.F. Zhao, J. Phys. Chem. B 113 (2009) 5181-5187.
17. S.G. Chalk, J.F. Miller, J. Power Sources 159 (2006) 73-80.
18. L.D. Xing, W.S. Li, C.Y. Wang, F.L. Gu, M.Q. Xu, C.L. Tan, J. Yi, J. Phys. Chem. B 113 (2009) 16596-16602.
19. T.T. Li, L.D. Xing, W.S. Li, B. Peng, M.Q. Xu, F.L. Gu, S.J. Hu, J. Phys. Chem. A 115 (2011) 4988-4994.
20. L.D. Xing, O. Borodin, G.D. Smith, W.S. Li, J. Phys. Chem. A 115(2011)13896-13905.
21. J. Vatamanu, O. Borodin, G.D. Smith, J. Phys. Chem. C 116 (2012) 1114-1121.
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven Jr., K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al- Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision B.05, Gaussian Inc., Pittsburgh, PA, 2003.
23. A. Abbotto, A. Streitwieser, P.R. Schleyer, J. Am. Chem. Soc. 119 (1997) 11255-11268.
24. Y. Wang, P.B. Balbuena, J. Phys. Chem. A 105 (2001) 9972-9982.
25. S. Trasatti, Pure Appl. Chem. 58 (1986) 955-966.
26. K. Xu, Chem. Rev. 104 (2003) 4303-4417.
27. K. Xu, P.S. Ding, T.R. Jow, J. Electrochem. Soc. 146 (1999) 4172-4178.
28. F. Joho, P. Novak, Electrochim. Acta 45 (2000) 3589-3599.