Ab-initio calculations of Lithium titanates related to anodes of Lithium-ion bateries

AMAYA-RONCANCIO, SEBASTIÁN; LUIS REINAUDI; OSVALDO CAMARA; SUSANA CHAUQUE; FABIANA OLIVA; EZEQUIEL LEIVA; GIMENEZ, M. CECILIA

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

PERGAMON-ELSEVIER SCIENCE LTD

Año: 2020 vol. 141 p. 109405 - 109417

0022-3697

Title: Ab-initio calculations of Lithium titanates related to anodes of Lithium-ion bateries.Journal: Journal of Physics and Chemistry of SolidsDear Dr. Gimenez,I am pleased to let you know that your manuscript in the subject line has been accepted technically. However, it is currently undergoing language editing and as soon as that process is completed, we will forward to you the edited version of the manuscript for your approval and final revision.With best regards,arun Arun BansilEditor, Journal of Physics and Chemistry of Solid University Distinguished ProfessorDepartment of PhysicsRoom 214/215 DanaNortheastern UniversityBoston MA 02115 ABSTRACT:In the present work we perform ab initio calculations, within theDensity Functional Theory (DFT) framework, of dierent lithium ti-tanates compounds. In particular, the compound Li4Ti5O12 (whoselithiated form is Li7Ti5O12) can be employed as anode in Li-ion bat-teries. Due to the complexity of the structures of these compounds,the related structures LiT i2O4 and Li2Ti2O4 are analyzed at a rststage of this work. At a later stage, the Ti atoms in these structuresare systematically replaced by Li atoms at the corresponding crys-tallographic sites in order to build the structure of the compound ofinterest. An analysis of the chemical potential allows to determine theregions of relative stability of each one of the intermediate structuresobtained by means of the aforementioned replacements. We also cal-culated the diusion velocities of Li+