Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 5, Issue 47, Pages 24720-24727Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ta09057a
Keywords
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Funding
- Ministry of Science and Technology of China [2015CB251103]
- National Natural Science Foundation of China [51472104, 21473075]
- One Thousand Talents Recruitment Program of Foreign Experts
- Graduate Innovation Fund of Jilin University [2017006]
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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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