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

被引：12

作者：

Mamoor, Muhammad ^{[1
]}

Lian, Ruqian ^{[1
]}

Wang, Dashuai ^{[1
]}

Dou, Yaying ^{[1
]}

Wang, Yizhan ^{[1
]}

Yu, Yue ^{[1
]}

Wang, Chunzhong ^{[1
]}

Chen, Gang ^{[1
]}

Wei, Yingjin ^{[1
]}

机构：

[1] Jilin Univ, Jilin Engn Lab New Energy Mat & Technol, Key Lab Phys & Technol Adv Batteries, Minist Educ,Coll Phys, Changchun 130012, Peoples R China

来源：

ELECTROCHIMICA ACTA | 2021年 / 379卷

基金：

中国国家自然科学基金;

关键词：

Na ion batteries; Na3Cr2(PO4)(3); Structural transformation; Charge transfer properties; Ionic diffusion kinetics; First-principles calculations; PHASE-TRANSITIONS; CATHODE MATERIALS; BATTERY CATHODES; SODIUM; PERFORMANCE; NA3V2(PO4)(3); PHOSPHATES; FAMILY;

D O I：

10.1016/j.electacta.2021.138157

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

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 R (3) over barc- P (3) over barc(1) - R (3) over barc phase transformation of Na3Cr2(PO4)(3) during desodiation. The material shows a semi-conductive property with a band gap of similar to 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. (C) 2021 Elsevier Ltd. All rights reserved.

引用

页数：6

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