Mechanism of Lithium Intercalation in TiO2-brookite

Autor:	Mohamed Matar, Marina V. Koudriachova
Rok vydání:	2009
Předmět:	Materials science Lithium intercalation Brookite visual_art Intercalation (chemistry) visual_art.visual_art_medium Photochemistry Mechanism (sociology)
Zdroj:	ECS Transactions. 16:63-68
ISSN:	1938-6737 1938-5862
Popis:	Ab initio calculations were applied to study Li-intercalation properties of brookite-structured titanium dioxide. This material shows a striking increase in Li-uptake upon decrease of the particle size, from negligible intercalation in the polycrystalline phase to full loading in the nanophase. Li-intercalation is predicted to be homogeneous over a wide range of insertion concentrations and limited by highly anisotropic diffusion of Li-ions. Calculations show that the intercalation process is dominated by strong deformations of the lattice resulting in preferential occupation of interstitial sites by Li-ions and their trapping at the beginning of discharge.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::437fbc5001c42a53a160555ed17875ef https://doi.org/10.1149/1.3112729 Zobrazit plný text záznamu