Theoretical study of TiO2(B) and its interaction with Li as a prospective electrode for batteries

JUAN, JULIÁN; FERNÁNDEZ-WERNER, LUCIANA; JASEN, P.V.; BECHTHOLD, P.; FACCIO, R.; GONZÁLEZ, E.A.

México

Congreso; 2020 Express Conference on the Physics of Materials and Their Applications in Energy Harvesting; 2020

Today, fossil fuels represent the majority of the energy consumption of the world, but cause damage to the environment. In this context, an increasing interest in alternative energies appear, such asLi-ion batteries. In this context, materials such as TiO2 (B) can possibly be used for the anode of Li-ion batteries. We modelled this material with DFT as implemented in the VASP code,and studied the intercalation of Li in the (100) and (001) surfaces of TiO2 (B), as is reported by previous works . DFT+U correction was included to consider the strong correlation of the ?d?electron states of the transition metal. Intercalation voltagesl in the different sites in the dilute limit concentration in the sheets were found to be higher than those from bulk. Li intercalation inthe (100) and the (001) surfaces is a favorable process. Li is the charge carrier and the charges are located close, at the nearest Ti and O atoms, according to charge density difference analysis in themost stable sites of the surfaces. A small spin polarization is present in the lithiated systems according to the DOS analysis of the surfaces. NEB method was implemented to study the diffusion ofLi atoms in the surfaces. The activation energy barriers of the most stable diffusion pathways are 0.64 eV and 0.26 eV for the (100) and (001) surfaces, respectively.