Nano Energy, volume 41, pages 626-633

First-principles insight into the structural fundamental of super ionic conducting in NASICON MTi2(PO4)3 (M = Li, Na) materials for rechargeable batteries

Xia Lu ¹

Senhao Wang ¹

Ruijuan Xiao ²

Siqi Shi ³

Hong Li ²

Liquan Chen ²

Hide authors affiliations Show authors affiliations: 3 affiliations

State Key Laboratory of Organic-Inorganic Composites, Beijing Advanced Innovation Center for Soft Matter Science and Engineering, College of Energy, Beijing University of Chemical Engineering, Beijing 100029, China |

Beijing National Laboratory for Condensed Matter Physics Institute of Physics, Chinese Academy of Sciences Beijing 100190 (China) |

School of Materials Science and Engineering, Shanghai University, Shanghai/China |

Publication type: Journal Article

Publication date: 2017-11-01

Elsevier

Journal: Nano Energy

Quartile SCImago

Quartile WOS

Impact factor: 17.6

ISSN: 22112855

DOI: 10.1016/j.nanoen.2017.09.044

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General Materials Science

Electrical and Electronic Engineering

Renewable Energy, Sustainability and the Environment

Abstract

The electrochemical property of solid electrolyte plays a key role in stabilizing and enhancing the performance of all solid Li-ion battery, which means numerous effort is necessitated to explore and design better solid electrolytes. In this context, density functional theory calculations (DFT) were employed to investigate the electronic structures and ionic transport properties of NASICON MTi2(PO4)3 (M = Li, Na) materials aiming to elucidate the fast-ionic conductivity mechanism. The calculation results demonstrated that during the M ion migration, the Li/Na ions exhibit in both vacancy assisted and interstitial hopping, while the interstitial Li/Na diffusion with activation energies of 0.25 eV for Li and 0.49 eV for Na, is the kinetically favorable transport mechanism in their thermo-dynamically equilibrated configurations. However, the appearance of the interstitial M ion is strongly related to the ionic defect states and temperature, which indicates in real condition, two kinds of diffusion mechanism exhibit synergistic effect on the ion transport to realize the fast ion conducting in MTi2(PO4)3 (M = Li, Na) materials.

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Citations by publishers

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Elsevier	Elsevier, 17, 24.29% Elsevier 17 publications, 24.29%
American Chemical Society (ACS)	American Chemical Society (ACS), 16, 22.86% American Chemical Society (ACS) 16 publications, 22.86%
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The Electrochemical Society	The Electrochemical Society, 1, 1.43% The Electrochemical Society 1 publication, 1.43%
IOP Publishing	IOP Publishing, 1, 1.43% IOP Publishing 1 publication, 1.43%
Chinese Ceramic Society	Chinese Ceramic Society, 1, 1.43% Chinese Ceramic Society 1 publication, 1.43%
American Association for the Advancement of Science (AAAS)	American Association for the Advancement of Science (AAAS), 1, 1.43% American Association for the Advancement of Science (AAAS) 1 publication, 1.43%
Pleiades Publishing	Pleiades Publishing, 1, 1.43% Pleiades Publishing 1 publication, 1.43%
Chinese Physical Society	Chinese Physical Society, 1, 1.43% Chinese Physical Society 1 publication, 1.43%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 1.43% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 1.43%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 1.43% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 1.43%
	2 4 6 8 10 12 14 16 18

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Lu X. et al. First-principles insight into the structural fundamental of super ionic conducting in NASICON MTi2(PO4)3 (M = Li, Na) materials for rechargeable batteries // Nano Energy. 2017. Vol. 41. pp. 626-633.

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Lu X., Wang S., Xiao R., Shi S., Li H., Chen L. First-principles insight into the structural fundamental of super ionic conducting in NASICON MTi2(PO4)3 (M = Li, Na) materials for rechargeable batteries // Nano Energy. 2017. Vol. 41. pp. 626-633.

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TY - JOUR

DO - 10.1016/j.nanoen.2017.09.044

UR - https://doi.org/10.1016/j.nanoen.2017.09.044

TI - First-principles insight into the structural fundamental of super ionic conducting in NASICON MTi2(PO4)3 (M = Li, Na) materials for rechargeable batteries

T2 - Nano Energy

AU - Wang, Senhao

AU - Lu, Xia

AU - Xiao, Ruijuan

AU - Shi, Siqi

AU - Li, Hong

AU - Chen, Liquan

PY - 2017

DA - 2017/11/01 00:00:00

PB - Elsevier

SP - 626-633

VL - 41

SN - 2211-2855

ER -

BibTex

Cite this

BibTex Copy

@article{2017_Lu,

author = {Senhao Wang and Xia Lu and Ruijuan Xiao and Siqi Shi and Hong Li and Liquan Chen},

title = {First-principles insight into the structural fundamental of super ionic conducting in NASICON MTi2(PO4)3 (M = Li, Na) materials for rechargeable batteries},

journal = {Nano Energy},

year = {2017},

volume = {41},

publisher = {Elsevier},

month = {nov},

url = {https://doi.org/10.1016/j.nanoen.2017.09.044},

pages = {626--633},

doi = {10.1016/j.nanoen.2017.09.044}

}

Found error?

Publisher

Elsevier

Journal

Nano Energy

Quartile SCImago

Quartile WOS

Impact factor

17.6

ISSN

22112855 (Print)