First principles predictions of Na and K storage in layered SnSe2

被引:40
|
作者
Rehman, Javed [1 ,2 ]
Fan, Xiaofeng [1 ]
Butt, M. K. [3 ,4 ]
Laref, Amel [5 ]
Van An Dinh [6 ,7 ]
Zheng, W. T. [1 ,8 ]
机构
[1] Jilin Univ, Coll Mat Sci & Engn, Key Lab Automobile Mat MOE, Changchun 130012, Peoples R China
[2] Balochistan Univ Informat Technol Engn & Manageme, Dept Phys, Quetta 87300, Pakistan
[3] Northwestern Polytech Univ, Sch Sci, Shanxi Key Lab Condense Matter Struct & Propertie, Xian 710072, Peoples R China
[4] Northwestern Polytech Univ, Sch Sci, MOE Key Lab Mat Phys & Chem, Xian 710072, Peoples R China
[5] King Saud Univ, Dept Phys & Astron, Riyadh 11451, Saudi Arabia
[6] Thu Dau Mot Univ, Inst Appl Technol, Thu Dau Mot, Binh Duong Prov, Vietnam
[7] Osaka Univ, Grad Sch Engn, Dept Precis Engn, 2-1 Yamadaoka, Suita, Osaka 5650871, Japan
[8] Jilin Univ, State Key Lab Automot Simulat & Control, Changchun 130012, Peoples R China
基金
中国国家自然科学基金; 国家重点研发计划;
关键词
2D metal dichalcogenides; SIBs; PIBs; Adsorption; Diffusion; DFT calculations; CAPACITY ELECTRODE MATERIAL; PROMISING ANODE MATERIAL; POTASSIUM-ION BATTERIES; THEORETICAL PREDICTION; LITHIUM; SODIUM; MONOLAYER; GRAPHENE; LI; ADSORPTION;
D O I
10.1016/j.apsusc.2021.150522
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
Recent years have witnessed a flow of research in two-dimensional (2D) materials for the development of new rechargeable metal-ion battery systems due to their large surface areas and plenty accommodating sites for the adsorption of metal ions. Inspired from the experimental synthesis of 2D SnSe2 for Na ion batteries, we speculate the adsorption and diffusion mechanism of Na and K on SnSe2 by means of computational approach. Our results disclose strong adsorption strength with Na and K loading, confirming the favorable electrochemical reactions between adsorbates (Na/K) and the host SnSe2. The electronic structure of the host material is displaying the conductive behavior with Na and K loading. Additionally, the low average voltages for Na (0.68 V) and K (0.48 V), and the high theoretical capacity (387.5 mAhg(-1)) captivate SnSe2 monolayer for Na- and K- ion batteries. Finally, the activation barriers and the energy pathways for Na and K are calculated. The simulated activation barriers for Na and K are as low as 0.104 eV and 0.113 eV, respectively. The current study endows that Na and K storage for SnSe2 sheet could be industrious and productive for the commercialization of Na- and K- ion batteries.
引用
收藏
页数:8
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