Issue 45, 2015

Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion

Abstract

The crystal and electronic structures, electrochemical properties and diffusion mechanism of NASICON-type Na3V2(PO4)3 have been investigated based on the hybrid density functional Heyd–Scuseria–Ernzerhof (HSE06). A polaron–Na vacancy complex model for revealing the diffusion mechanism is proposed for the first time in the field of Na-ion batteries. The bound polaron is found to favorably form at the first nearest V site to the Na vacancy. Consequently, the movement of the Na vacancy will be accompanied by the polaron. Three preferable diffusion pathways are revealed; these are two intra-layer diffusion pathways and one inter-layer pathway. The activation barriers for the intra-layer and inter-layer pathways are 353 meV and 513 meV, respectively. For further comparison, the generalized gradient approximation with an onsite Coulomb Hubbard U (GGA+U) is also employed.

Graphical abstract: Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion

Article information

Article type
Paper
Submitted
06 Sep 2015
Accepted
09 Oct 2015
First published
12 Oct 2015

Phys. Chem. Chem. Phys., 2015,17, 30433-30439

Author version available

Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion

K. M. Bui, V. A. Dinh, S. Okada and T. Ohno, Phys. Chem. Chem. Phys., 2015, 17, 30433 DOI: 10.1039/C5CP05323D

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