A quantum-chemical study on ion complexation in polymer electrolytes containing lithium aluminate salts

Solid State Ionics

Volumn 180, Issue 14-16, 2009, Pages 934-940

  Eilmes, Andrzej ^a   Kubisiak, Piotr ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

Ab initio Molecular Dynamics; Ion binding energy; Polymer electrolytes; Quantum chemical calculations

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; BORN-OPPENHEIMER MOLECULAR DYNAMICS; COMPLEXATION ENERGY; COORDINATION CHANGE; GEOMETRY OPTIMIZATION; ION COMPLEXATION; LITHIUM ALUMINATE; LITHIUM CATIONS; POLYMER ELECTROLYTE; POLYMER ELECTROLYTES; POWER SOURCES; QUANTUM-CHEMICAL CALCULATIONS; SINGLE-ION; STABILIZATION ENERGY;

BINDING ENERGY; BINDING SITES; DYNAMICS; LITHIUM; MOLECULAR DYNAMICS; NEGATIVE IONS; NUCLEAR ENERGY; POLYELECTROLYTES; POLYMERS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; SALTS;

COMPLEXATION;

EID: 67349197869     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2009.03.013     Document Type: Article

References (25)

1. Kato Y., Hasumi K., Yokoyama S., Yabe T., Ikuta H., Uchimoto Y., and Wakihara M. Solid State Ion. 150 (2002) 355
2. Saito M., Ikuta H., Uchimoto Y., Wakihara M., Yokoyama S., Yabe T., and Yamamoto M. J. Phys. Chem. B 107 (2003) 11608
3. Pennarun P.-Y., and Jannasch P. Solid State Ion. 176 (2005) 1103
4. Masuda Y., Nakayama M., and Wakihara M. Solis State Ion. 178 (2007) 981
5. Lee Y.M., Seo J.E., Choi N.-S., and Park J.-K. Electrochim. Acta 50 (2005) 2843
6. Masuda Y., Seki M., Nakayama M., Wakihara M., and Mita H. Solid State Ion. 177 (2006) 843
7. Doan K.E., Ratner M.A., and Shriver D.F. Chem. Mater. 3 (1991) 418
8. Fujinami T., Mehta M.A., Sugie K., and Mori K. Electrochim. Acta 45 (2000) 1181
9. Matsushita K., Shimazaki Y., Mehta M.A., and Fujinami T. Solid State Ion. 133 (2000) 295
10. Fujinami T., and Buzoujima Y. J. Power Sources 119-121 (2003) 438
11. Tao R., and Fujinami T. Electrochim. Acta. 50 (2005) 1993
12. Snyder J.F., Ratner M.A., and Shriver D.F. Solid State Ion. 147 (2002) 249
13. Lee Y.-C., Curtiss L.A., Ratner M.A., and Shriver D.F. J. Phys. Chem. B 103 (1999) 6445
14. Lee Y.-C., Curtiss L.A., Ratner M.A., and Shriver D.F. Chem. Phys. Lett. 321 (2000) 463
15. Johansson P., and Jacobsson P. Electrochim. Acta 50 (2005) 3782
16. Eilmes A., and Kubisiak P. J. Phys. Chem. A 111 (2007) 6388
17. Johansson P. Phys. Chem. Chem. Phys. 9 (2007) 1493
18. Markusson H., Tokuda H., Watanabe M., Johansson P., and Jacobsson P. Polymer 45 (2004) 9057
19. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03 (2004), Gaussian, Inc., Wallingford CT. http://www.gaussian.com/ http://www.gaussian.com/
20. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
21. Johansson P., and Jacobsson P. Solid State Ion. 177 (2006) 2691
22. Eilmes A., and Kubisiak P. J. Phys. Chem. A 112 (2008) 8849
23. Ahlrichs R., Bär M., Häser M., Horn H., and Kölmel C. Turbomole 5.9. Chem. Phys. Lett. vol. 162 (1989) 165
24. Johansson P., Tegenfeldt J., and Lindgren J. Polymer 40 (1999) 4399
25. Baboul A.G., Redfern P.C., Sutjianto A., and Curtiss L.A. J. Am. Chem. Soc. 121 (1999) 7220