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Computational and Experimental investigation of Nalipoite-Li2APO4 (A = Na, K) electrolytes for Li-ion batteries

Published online by Cambridge University Press:  17 March 2015

G. F. Ortiz ,
M C. López ,
M.E. Arroyo-de Dompablo  and
José L. Tirado
G. F. Ortiz
Affiliation:
Inorganic Chemistry Laboratory, University of Córdoba, Campus of Rabanales, Marie Curie Building, Cordoba E-14071, Spain
M C. López
Affiliation:
Inorganic Chemistry Laboratory, University of Córdoba, Campus of Rabanales, Marie Curie Building, Cordoba E-14071, Spain
M.E. Arroyo-de Dompablo
Affiliation:
Departamento de Química Inorgánica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
José L. Tirado
Affiliation:
Inorganic Chemistry Laboratory, University of Córdoba, Campus of Rabanales, Marie Curie Building, Cordoba E-14071, Spain
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Abstract

The potential ionic conductors Li2APO4 (A = Na, K) are investigated combining experiments and first principles calculations at the Density Functional Theory level. A high ionic conductivity of 6.5 x10−6 and 1.5 x10−5 S cm−1 at 25 and 70°C, respectively, is found in Nalipoite-Li2NaPO4. For this mixed phosphate the energy barriers to Li motion are calculated. The lower energy barrier (0.7 eV) implies the inter-chain diffusion of Li in the b-c plane. We predict that ionic mobility is enhanced in the isostructural Li2KPO4, with the lowest calculated energy barrier being 0.4 eV.

Keywords

energy storageionic conductordiffusion
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1740: Symposium Z – Materials Challenges for Energy Storage across Multiple Scales , 2015 , mrsf14-1740-z09-06
Copyright
Copyright © Materials Research Society 2015 

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