SiP2 monolayer as potential anode material for Na/K-ion batteries predicted from first-principles calculations

被引：10

作者：

Wang, Mengke ^{[1
]}

Xie, Yiqun ^{[1
]}

Sun, Shoutian ^{[1
]}

Ye, Xiang ^{[1
]}

机构：

[1] Shanghai Normal Univ, Dept Phys, Shanghai 200234, Peoples R China

来源：

SURFACES AND INTERFACES | 2024年 / 54卷

关键词：

First-principles method; DFT calculation; SiP; 2; monolayer; Na/K-ion batteries; CAPACITY ELECTRODE MATERIAL; ELASTIC BAND METHOD; SILICON DIPHOSPHIDE; RECENT PROGRESS; LI; PHOSPHORUS; GRAPHITE;

D O I：

10.1016/j.surfin.2024.105264

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：

Based on the density functional theory (DFT), a systematic feasibility analysis of monolayer SiP2 as potential anode material for Na/K-ion batteries has been carried out. Through ab-initio molecular dynamics (AIMD) calculation, the findings reveal exceptional stability of SiP2. The ultra-low ion diffusion barriers (0.107 eV for Na and 0.043 eV for K) and metallic properties following adsorption of alkali metal ions demonstrate that SiP2 exhibits a rapid charge and discharge rate and remarkable electrical conductivity when employed as an anode. Furthermore, it possesses a considerable theoretical storage capacity (Na/K: 446.53/595.38 mAh/g) and energy density (Na/K: 1026.91/1322.46 mWh/g). These findings suggest that monolayer SiP2 exhibits superior performance as potential anode material for Na/K-ion batteries.

引用

页数：9

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