Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

Kieu My Bui; Van An Dinh; Susumu Okada; Takahisa Ohno

doi:10.1039/c6cp05164b

Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

Phys Chem Chem Phys. 2016 Oct 5;18(39):27226-27231. doi: 10.1039/c6cp05164b.

Authors

Kieu My Bui¹, Van An Dinh², Susumu Okada³, Takahisa Ohno⁴

Affiliations

¹ Institute of Research and Development, Duy Tan University, 03 Quang Trung, Da Nang, Vietnam and Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. bui.my.gm@u.tsukuba.ac.jp and Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. sokada@comas.frsc.tsukuba.ac.jp and Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan.
² Nanotechnology Program, Vietnam Japan University, Vietnam National University of Hanoi, My Dinh I, Hanoi, Vietnam. dv.an@vju.ac.vn and Center for Atomic and Molecular Technologies, Graduate School of Engineering, Osaka University, Yamadaoka 2-1, Suita, Osaka 565-0871, Japan.
³ Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan. sokada@comas.frsc.tsukuba.ac.jp.
⁴ Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan and Computational Materials Science Unit (CMSU), National Institute for Materials Science (NIMS), Sengen 1-2-1, Tsukuba, Ibaraki 305-0047, Japan. OHNO.Takahisa@nims.go.jp and Institute of Industrial Science, University of Tokyo, Meguro, Tokyo 153-8505, Japan.

PMID: 27711555
DOI: 10.1039/c6cp05164b

Abstract

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na₃Zr₂Si₂PO₁₂. Four possible elementary processes are addressed: three inner-chain and one inter-chain processes. In inner-chain processes, Na tends to move inside the Na diffusion chain, while Na moves across the Na diffusion chain in the inter-chain process. The activation energies for the inner-chain and inter-chain processes are 230 meV and 260 meV, respectively. By combining possible elementary processes, three preferable pathways along a, b, and c directions are found.