Computational and Experimental investigation of Nalipoite-Li2APO4 (A = Na, K) electrolytes for Li-ion batteries. Issue 1740 (17th March 2015)

• Record Type: Journal Article
• Authors: Ortiz, G. F.; López, M C.; Arroyo-de Dompablo, M.E.; Tirado, José L.
• Editors: Cresce, A.
• Is Part Of: MRS proceedings. Issue 1740:(2015)
• Publication Date: 2015-03-17
• Subjects: energy storage, -- ionic conductor, -- diffusion; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/opl.2015.283
• Languages: English
• ISSNs: 0272-9172

Abstract

ABSTRACT: The potential ionic conductors Li2 APO4 (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-Li2 NaPO4 . 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 Li2 KPO4, with the lowest calculated energy barrier being 0.4 eV.