First-principles study of the structural and electronic properties of LiFePO4 by graphene and N-doped graphene modification

被引：6

作者：

Yao, Chi ^{[1
]}

Wang, Fazhan ^{[1
]}

Chen, Jiaolan ^{[1
]}

Yin, Manxiang ^{[1
]}

机构：

[1] Xian Univ Architecture & Technol, Sch Mech & Elect Engn, Xian 710055, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2022年 / 1217卷

关键词：

Lithium -ion battery; First -principles study; N -doped graphene; Electrochemical performance; LITHIUM; COMPOSITE; ENHANCEMENT; PERFORMANCE; BATTERIES; CATHODE; CARBON;

D O I：

10.1016/j.comptc.2022.113897

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using first-principles calculations within the DFT + U framework, the structural and electronic properties of LiFePO4 (010) surface modified by graphene and N-doped graphene have been investigated. The calculated formation energy indicates that the graphene and N-doped graphene doped on the (010) surface of the LiFe-PO4(LFP) is energetically favored. N-substitution can significantly increase the impurity bands between the valence-band maximum and the conduction-band minimum, indicating better electro-conductive properties. Atomic Populations indicates that Li+ is more independent in olivine-type LFP crystal and can be embedded and exited in skeleton relatively freely after graphene and N modification.

引用

页数：6

共 27 条

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