Journal article
Investigation of chloride ion adsorption onto Ti2C MXene monolayers by first-principles calculations
Journal of materials chemistry. A, Materials for energy and sustainability, v 5(47), pp 24720-24727
2017
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.
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79 citations in Scopus
Details
- Title
- Investigation of chloride ion adsorption onto Ti2C MXene monolayers by first-principles calculations
- Creators
- Dashuai Wang - Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, ChinaYu Gao - Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, ChinaYanhui Liu - Department of Physics, College of Science, Yanbian University, Yanji 133002, ChinaYury Gogotsi - Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, ChinaXing Meng - Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, ChinaGang Chen - Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, ChinaYingjin Wei - Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, China
- Publication Details
- Journal of materials chemistry. A, Materials for energy and sustainability, v 5(47), pp 24720-24727
- Publisher
- Royal Society of Chemistry
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Scopus ID
- 2-s2.0-85037707398
- Other Identifier
- 991014970033904721