Oxygen vacancy in LiTiPO5 and LiTi2(PO4)3: A first-principles study

被引：28

作者：

Chen, Li-Juan ^{[1
]}

Zhao, Yu-Jun ^{[1
]}

Luo, Jia-Yan ^{[2
,3
]}

Xia, Yong-Yao ^{[2
,3
]}

机构：

[1] S China Univ Technol, Dept Phys, Guangzhou 510640, Peoples R China

[2] Fudan Univ, Dept Chem, Shanghai 2004339, Peoples R China

[3] Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 2004339, Peoples R China

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 05期

基金：

中国国家自然科学基金;

关键词：

LiTiPO5; LiTi2(PO4)(3); First-principles; Oxygen vacancy; Lithium-ion batteries; LITHIUM VANADIUM PHOSPHATE; CATHODE MATERIAL; ELECTROCHEMICAL PROPERTIES; DISCHARGE CAPACITY; TOTAL-ENERGY; BATTERIES; LIFEPO4; LI3V2(PO4)(3); PERFORMANCE; PRESSURE;

D O I：

10.1016/j.physleta.2010.12.063

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The structures of LiTiPO5 and LiTi2(PO4)(3), as well as the possibility of oxygen vacancies formation in the systems are studied by first-principles calculations. It is found that oxygen vacancies can be formed in LiTiPO5 and LiTi2(PO4)(3) under oxygen poor condition. The formation of oxygen vacancies introduce a defect band within their band gaps, which is expected to improve the electronic conductivity of LiTiPO5 and LiTi2(PO4)(3) significantly. Meanwhile, a great concentration of oxygen vacancies may increase the discharge voltage of LiTiPO5 and LiTi2(PO4)(3). (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：934 / 938

页数：5

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