Ab initio study on the topological Li insertion in titanium oxide

Lithium insertion into anatase was studied by XRD, XPS and ab initio calcul ations. Lithium insertion in anatase was carried out by n-butyllithium and the product was analyzed by XRD and XPS. A distortion of anatase cell by th e lithium insertion and removal was estimated by the ab initio periodic pse udo-potential calculations. As a result, a crystallographic transition from tetragonal to orthorhombic along with a considerable hysteretic change of the cell volume were estimated, which is well consistent with the previousl y reported XRD cell dimensions. In the lithium-removal process, the wide pl ateau in calculated cell volume was observed for LixTiO2 where lithium upta ke x ranges from 0.25 to I. (C) 1999 Elsevier Science S.A. All rights reser ved.