Journal article
First-Principles Calculations of Ti2N and Ti2NT2 (T = O, F, OH) Monolayers as Potential Anode Materials for Lithium-Ion Batteries and Beyond
Journal of physical chemistry. C, v 121(24), pp 13025-13034
22 Jun 2017
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
The potential of a Ti2N monolayer and its Ti2NT2 derivatives (T = O, F, and OH) as anode materials for lithium-ion and beyond-lithium-ion batteries has been investigated by the first-principles calculations. The bare and terminated monolayers are metallic compounds with high electronic conductivity. The diffusion barriers on bare Ti2N monolayer are predicted to be 21.5 meV for Li+, 14.0 meV for Na+, 7.0 meV for K+, 75.9 meV for Mg2+, and 38.0 meV for Ca2+, which are the lowest values reported for state-of-the-art two-dimensional energy storage materials. The functional groups on Ti2NT2 increase the diffusion barriers by about 1 order of magnitude. The calculated capacities for the monovalent cations on Ti2N and Ti2NT2 are close to that of the conventional graphite anode in lithium-ion batteries. In comparison, the capacities for Mg2+ on Ti2N and Ti2NT2 are more than 2000 mAh g–1 due to the two-electron reaction and multilayer adsorption of Mg2+. Comparison of the electrochemical performances of Ti2N and Ti2C suggests that Ti2N is a more promising anode material than Ti2C due to its lower diffusion barriers for various cations.
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Details
- Title
- First-Principles Calculations of Ti2N and Ti2NT2 (T = O, F, OH) Monolayers as Potential Anode Materials for Lithium-Ion Batteries and Beyond
- Creators
- Dashuai Wang - Jilin UniversityYu Gao - Jilin UniversityYanhui Liu - Department of Physics, College of ScienceDi Jin - Jilin UniversityYury Gogotsi - Drexel UniversityXing Meng - Drexel UniversityFei Du - Jilin UniversityGang Chen - Jilin UniversityYingjin Wei - Jilin University
- Publication Details
- Journal of physical chemistry. C, v 121(24), pp 13025-13034
- Publisher
- American Chemical Society; Washington, DC
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000404201900007
- Scopus ID
- 2-s2.0-85021642086
- Other Identifier
- 991014969777204721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology