Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

Muhammad Mamoor; Ruqian Lian; Dashuai Wang; Yaying Dou; Yizhan Wang; Yue Yu; Chunzhong Wang; Gang Chen; Yingjin Wei

doi:10.1016/j.electacta.2021.138157

Identification of the structural, electronic properties, and ionic diffusion kinetics of Na₃Cr₂(PO₄)₃ by first-principles calculations

Muhammad Mamoor, Ruqian Lian, Dashuai Wang, Yaying Dou, Yizhan Wang, Yue Yu, Chunzhong Wang, Gang Chen, Yingjin Wei

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Polyanionic Na super ionic conductors (NASICON) have attained great attention as cathode materials for Na ion batteries. In this study, we have comprehensively investigated the structural and electronic properties, as well as the ionic diffusion kinetics of Na₃Cr₂(PO₄)₃ using first-principles calculations based on the density functional theory. Our calculations have figured out the R3¯c- P3¯c₁- R3¯c phase transformation of Na₃Cr₂(PO₄)₃ during desodiation. The material shows a semi-conductive property with a band gap of ~ 1.0 V, which has turned into metallic during the charging process. Comparing with other transition metal polyanionic materials, Na₃Cr₂(PO₄)₃ exhibits relatively higher working voltage of 3.65-4.7 V due to the redox couple of Cr⁴⁺/Cr³⁺. Na ions have migrated in a zig-zag pathway with small energy barriers fell in the range of 0.17–0.42 eV, which validates the good rate capability of this NASICON-type cathode material in Na ion batteries.

Original language	English
Article number	138157
Journal	Electrochimica Acta
Volume	379
DOIs	https://doi.org/10.1016/j.electacta.2021.138157
State	Published - 20 May 2021
Externally published	Yes

Keywords

Charge transfer properties
First-principles calculations
Ionic diffusion kinetics
Na ion batteries
NaCr(PO)
Structural transformation

ASJC Scopus subject areas

General Chemical Engineering
Electrochemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.electacta.2021.138157

Cite this

@article{e1c2acf9a27d4a0f93f9339805d772fe,

title = "Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations",

abstract = "Polyanionic Na super ionic conductors (NASICON) have attained great attention as cathode materials for Na ion batteries. In this study, we have comprehensively investigated the structural and electronic properties, as well as the ionic diffusion kinetics of Na3Cr2(PO4)3 using first-principles calculations based on the density functional theory. Our calculations have figured out the R3¯c- P3¯c1- R3¯c phase transformation of Na3Cr2(PO4)3 during desodiation. The material shows a semi-conductive property with a band gap of ~ 1.0 V, which has turned into metallic during the charging process. Comparing with other transition metal polyanionic materials, Na3Cr2(PO4)3 exhibits relatively higher working voltage of 3.65-4.7 V due to the redox couple of Cr4+/Cr3+. Na ions have migrated in a zig-zag pathway with small energy barriers fell in the range of 0.17–0.42 eV, which validates the good rate capability of this NASICON-type cathode material in Na ion batteries.",

keywords = "Charge transfer properties, First-principles calculations, Ionic diffusion kinetics, Na ion batteries, NaCr(PO), Structural transformation",

author = "Muhammad Mamoor and Ruqian Lian and Dashuai Wang and Yaying Dou and Yizhan Wang and Yue Yu and Chunzhong Wang and Gang Chen and Yingjin Wei",

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doi = "10.1016/j.electacta.2021.138157",

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T1 - Identification of the structural, electronic properties, and ionic diffusion kinetics of Na3Cr2(PO4)3 by first-principles calculations

AU - Mamoor, Muhammad

AU - Lian, Ruqian

AU - Wang, Dashuai

AU - Dou, Yaying

AU - Wang, Yizhan

AU - Yu, Yue

AU - Wang, Chunzhong

AU - Chen, Gang

AU - Wei, Yingjin

PY - 2021/5/20

Y1 - 2021/5/20

N2 - Polyanionic Na super ionic conductors (NASICON) have attained great attention as cathode materials for Na ion batteries. In this study, we have comprehensively investigated the structural and electronic properties, as well as the ionic diffusion kinetics of Na3Cr2(PO4)3 using first-principles calculations based on the density functional theory. Our calculations have figured out the R3¯c- P3¯c1- R3¯c phase transformation of Na3Cr2(PO4)3 during desodiation. The material shows a semi-conductive property with a band gap of ~ 1.0 V, which has turned into metallic during the charging process. Comparing with other transition metal polyanionic materials, Na3Cr2(PO4)3 exhibits relatively higher working voltage of 3.65-4.7 V due to the redox couple of Cr4+/Cr3+. Na ions have migrated in a zig-zag pathway with small energy barriers fell in the range of 0.17–0.42 eV, which validates the good rate capability of this NASICON-type cathode material in Na ion batteries.

AB - Polyanionic Na super ionic conductors (NASICON) have attained great attention as cathode materials for Na ion batteries. In this study, we have comprehensively investigated the structural and electronic properties, as well as the ionic diffusion kinetics of Na3Cr2(PO4)3 using first-principles calculations based on the density functional theory. Our calculations have figured out the R3¯c- P3¯c1- R3¯c phase transformation of Na3Cr2(PO4)3 during desodiation. The material shows a semi-conductive property with a band gap of ~ 1.0 V, which has turned into metallic during the charging process. Comparing with other transition metal polyanionic materials, Na3Cr2(PO4)3 exhibits relatively higher working voltage of 3.65-4.7 V due to the redox couple of Cr4+/Cr3+. Na ions have migrated in a zig-zag pathway with small energy barriers fell in the range of 0.17–0.42 eV, which validates the good rate capability of this NASICON-type cathode material in Na ion batteries.

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KW - First-principles calculations

KW - Ionic diffusion kinetics

KW - Na ion batteries

KW - NaCr(PO)

KW - Structural transformation

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