Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B)

JUAN, J.; FERNÁNDEZ-WERNER, L.; BECHTHOLD, P.; JIMÉNEZ, M.J.; JASEN, P.V.; FACCIO, R.; GONZALEZ, E.A.

APPLIED SURFACE SCIENCE

ELSEVIER SCIENCE BV

Año: 2021 vol. 566

0169-4332

In this work, Li doped TiO2(B) was modelled throughout the implementation of density functional theory withHubbard methodology (DFT + U) in order to understand its vibrational and thermodynamics properties. Firstly,we performed structural, electronic structure and charge density difference studies in order to find accuratelymodelled systems. The electronic structure analysis shows that the lithiated systems have a metallic characterand a n-type behavior, also the asymmetric DOS reveals that a small induced magnetic moment is present. Thecharge density difference analysis confirmed that the charge transfer is from the Li to the oxide. The vibrationalproperties studies present the undiscovered irreducible representation of the Li-TiO2(B) systems and its phononicdensities. Moreover, the Raman spectroscopy studies of the bulk show great correspondence with experimentalliterature and the novel spectra obtained of the doped systems show a dispersion and displacement of the peaks.Additionally, the thermodynamic properties studies show evidence that both doped systems show promisingfeatures. Therefore, the results obtained here are innovative and can be used as reference connected with futureexperimental studies of this material, which has potential to be employed as a Li-ion battery anode.