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Investigation of Chloride Ion Adsorption onto Ti2C MXene Monolayers by First-principles Calculations

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 for Cl- adsorption onto Ti2C monolayer were also studied, which showed that Cl- could not adsorb 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.

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Publication details

The article was received on 15 Oct 2017, accepted on 05 Nov 2017 and first published on 06 Nov 2017


Article type: Paper
DOI: 10.1039/C7TA09057A
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    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, Accepted Manuscript , DOI: 10.1039/C7TA09057A

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