Unraveling the Mechanism of Structural Stability and Electrochemical Performance of N/F-Modified Li2FeSiO4: A First-Principles Study

被引：0
|
作者：
Guo, Xialei [1 ]
Hou, Yuhua [1 ]
Zheng, Shouhong [1 ]
Chen, Xuan [1 ]
Li, Wei [1 ]
Tao, Xiaoma [2 ]
Huang, Youlin [1 ]
机构：
[1] Nanchang Hangkong Univ, Sch Mat Sci & Engn, Nanchang 330063, Jiangxi, Peoples R China
[2] Guangxi Univ, Sch Phys Sci & Technol, Nanning 530004, Peoples R China
来源：
ADVANCED THEORY AND SIMULATIONS | 2023年 / 6卷 / 02期
关键词：
doping; electrochemical properties; electronic structure; Li2FeSiO4; site exchange; MATERIALS LI2MSIO4 M; CATHODE MATERIALS; AB-INITIO; LI; MN; FE; CO; DFT; EXPLORATION; LI2MNSIO4;
D O I：
10.1002/adts.202200610
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
The influence of N/F substitution and site-exchange of Li and Fe ions on properties of Li2FeSiO4 are investigated by first-principles calculation, including the structural parameters, mechanical, electrochemical, and magnetic properties of Li2FeSiO4. The calculated results show that site-exchange of Li and Fe ions occurs during the removal of lithium ions for Li2FeSiO3.5R0.5 (R = O, N, and F), and the cell volume changes greatly. It is found that substitution of O with F can decrease the cell volume change and improve the cyclic stability of Li2FeSiO4. Furthermore, the theoretical average deintercalation voltages can be effectively reduced by N and F doping. The densities of states and magnetic moment show that substitution of O with N and F can improve the conductivity of Li2FeSiO4, and F doping is conducive to the extraction of more Li+ from Li2FeSiO4 system.
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页数：8
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