Mechanism of lithium intercalation in titanates
| Autor: | Marina V. Koudriachova |
|---|---|
| Rok vydání: | 2008 |
| Předmět: |
Electron density
Materials science Intercalation (chemistry) Degrees of freedom (physics and chemistry) Condensed Matter Physics Electrochemistry Titanate Ion Condensed Matter::Materials Science Atomic orbital Computational chemistry Chemical physics Phase (matter) General Materials Science Electrical and Electronic Engineering |
| Zdroj: | Journal of Solid State Electrochemistry. 14:549-553 |
| ISSN: | 1433-0768 1432-8488 |
| Popis: | First principles calculations of Li insertion in a variety of titanate structures have revealed a common mechanism underlying the intercalation behavior of these materials. The mechanism is based on the accommodation of the electron density donated upon intercalation in particular orbitals of Ti ions and is governed by a strong coupling between the structural and electronic degrees of freedom. A new predictive model is developed which relates the local structure of TiO2 polymorphs to their phase behavior upon Li intercalation. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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