Is it possible to prepare olivine-type LiFeSiO4? A joint computational and ezperimental investigation
Silicates LiMSiO4 ate potential positive electrode materials for lithium ion batteries. In this work we analyse from first principles calculations the relative stability of possible LiFeSiO4-polymorphs within four structural types. Olivine-LiFeSiO4 is predicted to be more stable than the LiFeSiO4 prepared by delithiation of Li2FeSiO4; the latter being the only LiFeSiO4 compound reported so far. Attempts to prepare olivine-LiFeSiO4 from a mixture of reactants at ambient pressure (600-1100℃) resulted in a mixture of quartz-SiO2, Li2SiO3, LiFe5O8 and LiFeSi2O6 phases. Conducting the reaction under HP conditions (40 kbar) leads to the formation of LiFeSi2O6 as a majority phase, regardless the nature of the reaetants/precursors. First principles calculations indicate that the preparation of the olivine-LiFeSiO4 is thermodynamically hindered due to the competition with the more stable LiFeSi2O6 pyroxene, in the range of pressure/temperature investigated.
Silicates Lithium batteries First principles calculations High pressure
M.E.Arroyo y de Dompablo J.M.Gallardo-Amores J.Garcia-Martinez E.Moran J.-M.Tarascon M.Armand
Departamento de Quimica Inorgdnica, Facultad de Ciencias Quimicas, UCM, 28040-Madrid, Spain Departamento de Quimica Inorgdnica, Facultad de Ciencias, Universidad de Alicante, 03690 Alicante, S LRCS, Universite de Picardie Jules-Verne, UMR 6007 CNRS, 33 rue Saint-Leu, 80039, Amiens, France
国际会议
The 16th International Conference on Solid State Ionics(第十六届国际固态离子学会议)
上海
英文
1758-1762
2007-07-01（万方平台首次上网日期，不代表论文的发表时间）