A GGA+U study of lithium diffusion in vanadium doped LiFePO4

被引：85
作者：
Lin, Hao [1 ,2 ]
Wen, Yanwei [1 ,2 ]
Zhang, Chenxi [1 ,2 ]
Zhang, Lulu [1 ,2 ]
Huang, Yunhui [1 ,2 ]
Shan, Bin [1 ,2 ,3 ]
Chen, Rong [4 ,5 ]
机构：
[1] Huazhong Univ Sci & Technol, State Key Lab Mat Proc & Die & Mould Technol, Wuhan 430074, Hubei, Peoples R China
[2] Huazhong Univ Sci & Technol, Sch Mat Sci & Engn, Wuhan 430074, Hubei, Peoples R China
[3] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA
[4] Huazhong Univ Sci & Technol, State Key Lab Digital Mfg Equipment & Technol, Sch Mech Sci & Engn, Wuhan 430074, Hubei, Peoples R China
[5] Huazhong Univ Sci & Technol, Sch Mech Engn, Wuhan 430074, Hubei, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 12期
基金：
中国国家自然科学基金;
关键词：
LiFePO4; Vanadium doping; Band structure; Ion diffusion; ELECTROCHEMICAL PROPERTIES; PHOSPHO-OLIVINES; ION; CATHODE; CONDUCTIVITY; PERFORMANCE; FE;
D O I：
10.1016/j.ssc.2012.03.027
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Recent experiments showed beneficial influence of vanadium doping on the electrochemical performance of lithium iron phosphate (LiFePO4) cathode materials. First-principles calculations have been performed to investigate the stability, electronic structure and lithium diffusivity of vanadium-doped LiFePO4 and to elucidate the origin of such improvement. It is found that vanadium prefers occupying Fe sites and leads to additional density of states within the intrinsic bandgap. By the nudged elastic band method, we show that the barrier of Li ions diffusion along the one dimensional channel in both LiFePO4 and FePO4 phases can be effectively reduced by vanadium doping. Structural analysis shows the lower diffusion barrier ties closely to a volumetric expansion of the diffusion channel. (C) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：999 / 1003
页数：5
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