First-principles study of high performance lithium/sodium storage of Ti3C2T2 nanosheets as electrode materials

doi:10.1088/1674-1056/ab592e

Abstract Ti₃C₂T_x nanosheet, the first synthesized MXene with high capacity performance and charge/discharge rate, has attracted increasingly attention in renewable energy storage applications. By performing systematic density functional theory calculations, the theoretical capacity of the intrinsic structure of single- and multi-layered Ti₃C₂T₂ (T=F or O) corresponding to M (M=Li and Na) atoms are investigated. Theoretical volumetric capacity and gravimetric capacity are obtained, which are related to the stacking degree. The optimal ratios of capacity to structure are determined under different stacking degrees for understanding the influence of surface functional groups on energy storage performance. Its performance can be tuned by performing surface modification and increasing the interlayer distance. In addition, the reason for theoretical capacity differences of M atoms is analyzed, which is attributed to difference in interaction between the M-ions and substrate and the difference in electrostatic exclusion between adsorbed M-ions. These results provide an insight into the understanding of the method of efficiently increasing the energy storage performance, which will be useful for designing and using high performance electrode materials.

Keywords: density functional theory MXene electrode materials

Received: 02 September 2019
Revised: 14 November 2019
Accepted manuscript online:

PACS:	68.35.Md	(Surface thermodynamics, surface energies)
	68.43.-h	(Chemisorption/physisorption: adsorbates on surfaces)
	68.43.Fg	(Adsorbate structure (binding sites, geometry))

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51772069 and 51772070).

Corresponding Authors: Xi-Tian Zhang
E-mail: xtzhangzhang@hotmail.com

Cite this article:

Li-Na Bai(白丽娜), Ling-Ying Kong(孔令莹), Jing Wen(温静), Ning Ma(马宁), Hong Gao(高红), Xi-Tian Zhang(张喜田) First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials 2020 Chin. Phys. B 29 016802

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First-principles study of high performance lithium/sodium storage of Ti3C2T2 nanosheets as electrode materials

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First-principles study of high performance lithium/sodium storage of Ti₃C₂T₂ nanosheets as electrode materials