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Combining experiments and computations to understand the intercalation potential and redox mechanism for A2Ti3O7 (A=Li, Na)

Published online by Cambridge University Press:  20 March 2015

A. Morales-García ,
M. Elena Arroyo-de Dompablo ,
A. G. Rousse ,
P. Senguttuvan ,
J.-M. Tarascon  and
M. Rosa Palacín
A. Morales-García
Affiliation:
Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, Prague 2, 128 43, Prague (Czech Republic).
M. Elena Arroyo-de Dompablo
Affiliation:
Departamento de Química Inorgánica, Universidad Complutense de Madrid, Avda Complutense sn, 28040 Madrid (Spain).
A. G. Rousse
Affiliation:
Collège de France, Chimie du solide et de l’Energie, FRE3677, 11 place Marcelin Berthelot, 75231 Paris Cedex 05 (France). Sorbonne Universités-Université Pierre et Marie Curie UPMC Univ Paris 06, 4 Place Jussieu, 75252 Paris Cedex 05 (France).
P. Senguttuvan
Affiliation:
Laboratoire de Réactivité et Chimie des Solides, UPJV, CNRS UMR6007, 33 rue Saint Leu 80039 Amiens (France). Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) Campus UAB, E-08193 Bellaterra, Catalonia (Spain).
J.-M. Tarascon
Affiliation:
Collège de France, Chimie du solide et de l’Energie, FRE3677, 11 place Marcelin Berthelot, 75231 Paris Cedex 05 (France). Sorbonne Universités-Université Pierre et Marie Curie UPMC Univ Paris 06, 4 Place Jussieu, 75252 Paris Cedex 05 (France).
M. Rosa Palacín
Affiliation:
Institut de Ciència de Materials de Barcelona (ICMAB-CSIC) Campus UAB, E-08193 Bellaterra, Catalonia (Spain).
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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 (A2+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-A2Ti3O7 materials.

Keywords

energy storageoxidecrystallographic structure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1740: Symposium Z – Materials Challenges for Energy Storage across Multiple Scales , 2015 , mrsf14-1740-z08-06
Copyright
Copyright © Materials Research Society 2015 

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References

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