First-principles analysis of potassium and magnesium adsorption on an innovative VC4 monolayer

Luo, Yujia and Jiang, Xinying and Peng, Qiong and Rehman, Javed and Ullah, Mohib and Shafiee, Saiful 'Arifin and Tao, Lin and Faizan, Muhammad and Tighezza, Ammar M. and Butt, Mehwish K. (2025) First-principles analysis of potassium and magnesium adsorption on an innovative VC4 monolayer. Materials Science in Semiconductor Processing, 195. pp. 1-8. ISSN 1369-8001 E-ISSN 1873-4081

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Abstract

Mg-ion batteries (MgIBs) and K-ion batteries (KIBs) are considered excellent energy storage options due to their affordability and similarity to Li-ion batteries (LIBs) regarding the rocking chair mechanism. Nevertheless, a significant challenge exists in the form of a shortage of suitable electrode materials that can provide high performance for KIBs and MgIBs. Our study utilized first-principles calculations based on density functional theory (DFT) to evaluate the potential of the VC4 monolayer as an anode material for MgIBs and KIBs. The results indicate that Mg and K adsorption on the surface of VC4 is associated with negative favorable energies. Moreover, the VC4 monolayer can effectively achieve double-layer adsorption for K/Mg on both sides of its surface. The VC4 exhibits a remarkably high theoretical capability of 812 mA h/g for KIBs and 1624 mA h/g for MgIBs. These exceptional capacities for KIBs and MgIBs primarily arise from the minimal Coulombic repulsion forces between the VC4 sheet and K/Mg. Moreover, K and Mg portray large diffusivity on VC4, illustrated by low energy barriers of 0.15 eV and 0.09 eV, respectively. Moreover, the open circuit voltages (OCV), measuring 0.28 V for MgIBs and 0.49 V for KIBs, are notably lower than in previous studies. Despite the relatively large size of K+/Mg+ ions, the maximum alteration in VC4 lattice parameters stands at 6.01 % and 6.8 %, respectively. This observation highlights the material’s structural stability, ensuring robust cycling performance for KIBs and MgIBs. These results underscore the potential of the VC4 monolayer as a novel candidate for KIBs and MgIBs.

Item Type:	Article (Journal)
Uncontrolled Keywords:	VC4 monolayer K-ion batteries Mg-ion batteries Diffusion barrier First-principles calculations
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 > Department of Chemistry Kulliyyah of Science
Depositing User:	Dr Saiful 'Arifin Bin Shafiee
Date Deposited:	09 May 2025 16:39
Last Modified:	09 May 2025 16:39
URI:	http://irep.iium.edu.my/id/eprint/120911

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