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

  • G. F. Ortiz (a1), M C. López (a1), M.E. Arroyo-de Dompablo (a2) and José L. Tirado (a1)

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.

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1. Thangadurai, V., Weppner, W., Ionics, 8, 281 (2002).
2. Wang, B., Chakoumakos, B.C., Sales, B. C., Kwak, B. S. and Bates, J.B., J. Solid State Chem. 115, 313 (1995).
3. Liu, H.C. and Yen, S.K., J. Power Sources 159, 245 (2006).
4. Chao, G.Y. and Ercit, T.S., Can. Mineral. 29, 565 (1991).
5. Ercit, T.S, Can. Mineral. 29, 569 (1991).
6. López, M.C., Órtiz, G., Arroyo-de Dompablo, M.E., Tirado, J.L., Inorg. Chem. 53, 2310 (2014).
7. Xie, H., Goodenough, J.B. and Li, Y., Y. J. Power Sources 196, 7760 (2011).
8. Matsui, N. Solid State Ionics 57, 121 (1992).
9. Kresse, G. and J.Joubert, Phys. Rev. B 59, 1758 (1999).
10. Kresse, G. and Furthmuller, J Comput. Mater. Sci. 15, 6 (1996).
11. Yu, X., Bates, J.B., Jellison, G.E. Jr. and Hart, F.X.. J. Electrochem. Soc. 144, 524 (1997).
12. Zhang, S. Q., Xie, S., and Chen, C.H. Mater. Sci. Eng. B-Adv. Funct. Solid-State Mater. 121, (2005).
13. Murugan, R., Thangadurai, V., Weppner, W.,. Angew. Chem. Int. Edit. 46, 7778 (2007).
14. Thangadurai, V., Weppner, W. Ionics, 8, 281 (2002).
15. Aono, H., Sugimoto, E., Sadaoka, Y., Imanaka, N., Adachi, G., J. Electrochem. Soc., 137, 1023 (1990)
16. Aono, H., Sugimoto, E., Sadaoka, Y., Imanaka, N. and Adachi, G.Y. Solid State lonics 47, 257 (1991).
17. Du, Y. A., Holzwarth, N.A.W., Physical Review 76, 174302 (2007).

Keywords

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

  • G. F. Ortiz (a1), M C. López (a1), M.E. Arroyo-de Dompablo (a2) and José L. Tirado (a1)

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