Two-dimensional SnS and SnSe as hosts of K-ion storage: a first-principles prediction

Peng, Qiong and Rehman, Javed and Butt, Mehwish K. and Shafiee, Saiful 'Arifin and Yang, Zhao and Ouladsmane, Mohamed and Liu, Jialin and Ullah, Mohib and Li, Zhipeng (2023) Two-dimensional SnS and SnSe as hosts of K-ion storage: a first-principles prediction. Journal of Physical Chemistry C, 127 (32). pp. 15730-15737. ISSN 1932-7447 E-ISSN 1932-7455

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Abstract

Potassium ion batteries (KIBs) have attracted remarkable consideration due to their intrinsic safety and huge availability of potassium. However, the large size of the K ion and low charge−discharge efficiency are the main obstacles to the progress of KIBs. To overcome these hurdles, we chose SnS and SnSe monolayers as K anodes for KIBs due to their layered structural assemblies, wider surface area to accommodate more K content, and high thermal stabilities. First-principles simulations were carried out to study the electronic properties and K storage capability of SnS and SnSe monolayers as anode materials for KIBs. We found that K adsorption enhances the electrical conductivity of both SnS and SnSe monolayers, which become metallic after the adsorption of a very minor concentration of K. The outcomes of the ab initio molecular dynamic simulations display the thermal stability of the host materials for KIBs. According to our calculations, the theoretical capacities of SnS and SnSe monolayers are 355 and 271 mA h/g, respectively. Consequently, we obtain very low average voltages of 0.45 V for SnS and 0.36 V for SnSe monolayers. In addition, the low diffusion barriers for the K-ion on SnS and SnSe monolayers are 0.14 and 0.16 eV, correspondingly, illustrating the fast ion transfer rate with rapid potassiation and depotassiation. These intriguing results suggest that SnS and SnSe monolayers could be promising anode materials for KIBs.

Item Type:	Article (Journal)
Uncontrolled Keywords:	Batteries, Diffusion, Ions, Monolayers, Potassium
Subjects:	Q Science > Q Science (General) Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Science Kulliyyah of Science > Department of Chemistry
Depositing User:	Dr Saiful 'Arifin Bin Shafiee
Date Deposited:	21 Aug 2023 12:07
Last Modified:	29 Aug 2023 11:50
URI:	http://irep.iium.edu.my/id/eprint/106069

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