Molten Salt Electrolytes. I. Experimental and Theoretical Studies of LiI/AlCl3

0166224 - UCHP-M 20013080 RIV US eng J - Journal Article
Lee, Y. C. - Kolafa, Jiří - Curtiss, L. A. - Ratner, M. A. - Shriver, D. F.
Molten Salt Electrolytes. I. Experimental and Theoretical Studies of LiI/AlCl3.
Journal of Chemical Physics. Roč. 114, č. 22 (2001), s. 9998-10009. ISSN 0021-9606. E-ISSN 1089-7690
Grant - others:ARO/ARPA(US) DAAH-95-1-0524
Institutional research plan: CEZ:AV0Z4072921
Keywords : raman spectroscopy * thermal analysis * impendance measurement
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.147, year: 2001

Molten LiI/AlCl3 with different molar ratios of LiI to AlCl3 were prepared and characterized by Raman spectroscopy, thermal analysis, and impedance measurements. The LiI/AlCl3 adducts melt at 70-80 oC and the Raman spectrum indicates that a variety of haloaluminates exist in the system. The 1:1 adduct has the highest ionic conductivity, 2e-6 S/cm at 25 oC, and the conductivity increases dramatically as the temperature is increased. Molecular dynamics simulations suggest that several haloaluminates are present in the adducts. Ab initio calculations were carried out on the species that were predicted by MD simulations and these results were compared with Raman spectra, and good agreement was obtained. Several ns long MD simulations allowed us to study the conductivity and relaxation processes in the 1:1 and 1=:2 melts at higher temperatures.
Permanent Link: http://hdl.handle.net/11104/0063360