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.

引用

页数：8

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