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Combining experiments and computations to understand the intercalation potential and redox mechanism for A 2Ti3O7 (A=Li, Na)

  • A. Morales-García (a1), M. Elena Arroyo-de Dompablo (a2), A. G. Rousse (a3) (a4), P. Senguttuvan (a5) (a6), J.-M. Tarascon (a3) (a4) and M. Rosa Palacín (a6)...

Abstract

Na2Ti3O7, a potential negative electrode for Na batteries, is investigated by combining experiments and first-principles calculations at the Density Functional Theory (DFT) level. A structural model is proposed for the reduced phases (A 2+xTi3O7), with all alkali ions in octahedral coordination, leading to a distorted rocksalt type structure. The calculated elastic constants support the mechanical stability of the proposed Na4Ti3O7 structure. Calculated average intercalation potentials are 0.37 V for Na insertion in Na2Ti3O7 and 1.46 V for Li insertion in Li2Ti3O7, being in very good agreement with the values observed experimentally (0.3 V and 1.6 V respectively). The higher polarizing character of Li ions vs Na ions acts as a key-factor to bring the Li intercalation voltage 0.7 V above that of Na intercalation in layered-A 2Ti3O7 materials.

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Keywords

Combining experiments and computations to understand the intercalation potential and redox mechanism for A 2Ti3O7 (A=Li, Na)

  • A. Morales-García (a1), M. Elena Arroyo-de Dompablo (a2), A. G. Rousse (a3) (a4), P. Senguttuvan (a5) (a6), J.-M. Tarascon (a3) (a4) and M. Rosa Palacín (a6)...

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