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Issue 69, 2019
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Exploring the potentials of Ti3N2 and Ti3N2X2 (X = O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations

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Abstract

The electronic properties and different metal ion (Li, Na, Mg) storage capabilities of the two-dimensional (2D) Ti3N2 monolayer and its Ti3N2X2 derivatives (X = O, F, and OH) as anode materials in rechargeable batteries have been systematically investigated by density functional theory (DFT) computations. Results show that the bare Ti3N2 and terminated monolayers in their most stable configurations are all metallic before and after metal ion adsorption. The relatively low diffusion barriers on the bare Ti3N2 monolayer were also confirmed, which implies faster charge and discharge rates. With respect to storage capacity, a high theoretical capacity of 1874 mA h gāˆ’1 can be provided by the Ti3N2 monolayer for Mg due to its multilayer adsorption and two-electron reaction. The existence of functional groups is proven to be unfavorable to metal ion migration and will decrease the corresponding storage capacities, which should be avoided in experiments as much as possible. These excellent performances suggest that the bare Ti3N2 is a promising anode material for Li-ion or non-Li-ion batteries.

Graphical abstract: Exploring the potentials of Ti3N2 and Ti3N2X2 (X = O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations

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Article information


Submitted
22 Sep 2019
Accepted
14 Nov 2019
First published
05 Dec 2019

This article is Open Access

RSC Adv., 2019,9, 40340-40347
Article type
Paper

Exploring the potentials of Ti3N2 and Ti3N2X2 (X = O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations

H. Yu, W. Lin, Y. Zhang, Y. Li, K. Ding, S. Huang and W. Chen, RSC Adv., 2019, 9, 40340
DOI: 10.1039/C9RA07670K

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