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

J. JUAN; L. FERNÁNDEZ-WERNER; P. V. JASEN; P. BECHTHOLD; R. FACCIO; E. A. GONZÁLEZ

Conferencia; z2020 Express Conference on the Physics of Materials and its Applications in Energy and Environment ? e-CPM2020; 2020

: Today, fossil fuels represent the majority ofthe energy consumption of the world, but cause damage to the environment. Inthis context, an increasing interest in alternative energies appear, such as Li-ionbatteries. Materials such as TiO2(B)can possibly be used for the anode of Li-ion batteries [1]. We modelled thismaterial with DFT as implemented in the VASP code [2], and studied theintercalation of Li in the (100) and (001) surfaces of TiO2(B), asis reported by previous works [3]. DFT+U correction was included to considerthe strong correlation of the ?d? electron states of the transition metal [4]. Intercalation voltages in the different sites in the dilute limitconcentration (see Fig. 1) in the surfaces (-1.46 to -2.08 eV and -1.84 to-2.03 eV for (100) and (001) surfaces, respectively) were found to be higherthan those from bulk. Li intercalation in the(100) and the (001) surfaces is found to be a favorable process.Li is the charge carrier and the charges arelocated close, at the nearest Ti and O atoms, according to charge densitydifference analysis in the most stable sites of the surfaces. A small spinpolarization is present in the lithiated systems according to the DOS analysisof the surfaces. NEB method was implemented to study the diffusion of Li atomsin the surfaces [5]. The activation energy barriers of the most stablediffusion pathways are 0.64 eV and 0.26 eV for the (100) and (001) surfaces,respectively. In conclusion, our results show that Li atomsin the surfaces present more stability than in the bulk; that there is atransfer of charge from Li to the nearest Ti and O atoms; that intercalation ofLi induces a small spin polarization; that Li atoms can move and diffusethroughout the widest channels of these surfaces. Therefore, more realisticmodels such as the one presented in this work are needed to be considered inorder to obtain a better description of electronic and structural properties ofmaterials for Li-electrodes.  References: [1]Panduwinata, D.; Gale, J. D. J. Mater. Chem. 2009, 19, 3931-3940.[2]https://www.vasp.at/[3] German, E.; Faccio, R.; Mombrú, Á. W.Appl. Surf. Sci. 2017, 426, 1182-1189.[4] DudarevS. L.; Botton G. A.; Savrasov S. Y.; Humphreys C. J.; Sutton A. P. Phys.Rev. B. 1998, 57, 1505-1509.[5] Henkelman, G.; Jónsson, H. J. Chem. 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