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Issue 47, 2017
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Investigation of chloride ion adsorption onto Ti2C MXene monolayers by first-principles calculations

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Abstract

Chloride ion adsorption on Ti2C monolayers was theoretically investigated. Electrochemical parameters, including specific capacity, chloride ion (Cl) diffusion barrier, and discharge voltage profile, were studied via first-principles calculations. The most favorable Cl adsorption configuration was identified using a partial particle swarm optimization algorithm and the results showed that Cl adsorption onto Ti2C monolayers achieved a large theoretical capacity (331 mA h g−1), high working voltage (4.0–3.5 V), and low diffusion barrier (0.22 eV). This resulted in excellent rate capability and a large specific energy of 1269 W h kg−1 at the material level. The effects of terminal O, F, and OH groups on Cl adsorption onto Ti2C monolayer were also studied, which showed that Cl could not be adsorbed onto O and F terminated Ti2C monolayers. In comparison, Cl adsorption onto OH terminated Ti2C was allowed but generated a smaller specific capacity (126 mA h g−1) and lower working voltage (3.5–1.5 V) than a bare Ti2C monolayer.

Graphical abstract: Investigation of chloride ion adsorption onto Ti2C MXene monolayers by first-principles calculations

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Supplementary files

Article information


Submitted
15 Oct 2017
Accepted
05 Nov 2017
First published
06 Nov 2017

J. Mater. Chem. A, 2017,5, 24720-24727
Article type
Paper

Investigation of chloride ion adsorption onto Ti2C MXene monolayers by first-principles calculations

D. Wang, Y. Gao, Y. Liu, Y. Gogotsi, X. Meng, G. Chen and Y. Wei, J. Mater. Chem. A, 2017, 5, 24720
DOI: 10.1039/C7TA09057A

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