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

被引:0
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
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
收藏
页数:9
相关论文
共 50 条
[21]   First-principles study of metallic TaSe2 monolayer as a promising anode material for metal-ion batteries [J].
Li, Jing ;
Li, Jiacheng ;
Xie, Yi ;
Li, Honghe ;
Li, Song ;
Wang, Keliang .
PHYSICA B-CONDENSED MATTER, 2024, 691
[22]   α-graphyne as a promising anode material for Na-ion batteries: a first-principles study [J].
Singh, Tavinder ;
Choudhuri, Jyoti Roy ;
Rana, Malay Kumar .
NANOTECHNOLOGY, 2023, 34 (04)
[23]   Two-dimensional Janus MoSSe as a potential anode material for Na/K-ion batteries: A theoretical study [J].
Wang, Haochi ;
Chen, Qinyi ;
Li, Hui ;
Duan, Qian ;
Jiang, Dayong ;
Hou, Jianhua .
CHEMICAL PHYSICS LETTERS, 2019, 735
[24]   MoSe2 as a potential anode material for calcium ion batteries: first-principles study [J].
Zhang, Qiongjie ;
Guo, Yipei .
MOLECULAR PHYSICS, 2025,
[25]   First-principles study of a 2-dimensional C-silicyne monolayer as a promising anode in Na/K ion secondary batteries [J].
Yadav, Neha ;
Chakraborty, Brahmananda ;
Dhilip Kumar, T. J. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 23 (20) :11755-11763
[26]   First-principles study of a substitutionally doped phosphorene as anode material for Na-ion batteries [J].
Durajski, Artur P. ;
Gruszka, Konrad M. ;
Niegodajew, Pawel .
APPLIED SURFACE SCIENCE, 2020, 532
[27]   A first-principles study of bilayered black phosphorene as a potential anode material for sodium-ion batteries [J].
Li, Jiaxin ;
Chen, Weiling ;
Lin, Xian ;
Xu, Guigui ;
Zhong, Kehua ;
Zhang, Jian-Min ;
Huang, Zhigao .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 25 (17) :12013-12024
[28]   Mo2CS2 MXene as a promising anode material for metal ion batteries: A first-principles study [J].
Luo, Haoxin ;
Long, Pan ;
Xiao, Jianrong ;
Dai, Xueqiong ;
Wang, Zhiyong .
MATERIALS TODAY COMMUNICATIONS, 2024, 38
[29]   First principles study of a triazine-based covalent organic framework as a high-capacity anode material for Na/K-ion batteries [J].
Liu, Sitong ;
Liu, Bo ;
Yu, Meidong ;
Gao, Hanyu ;
Guo, Haipeng ;
Jiang, Daguo ;
Yang, Shenbo ;
Wen, Yufeng ;
Wu, Yabei .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 26 (02) :1376-1384
[30]   First-principles study of beryllium substituted borophene as an anode material for Li/Na-ion batteries [J].
Aswathi, K. P. ;
Baskaran, N. .
COMPUTATIONAL CONDENSED MATTER, 2023, 37