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Ab Initio Prediction and Characterization of Mo2C Monolayer as Anodes for Lithium-Ion and Sodium-Ion Batteries
Abstract
Identifying suitable electrodes materials with desirable electrochemical properties is urgently needed for the next generation of renewable energy technologies. Here we report an ideal candidate material, Mo2C monolayer, with not only required large capacity but also high stability and mobility by means of first-principles calculations. After ensuring its dynamical and thermal stabilities, various low energy Li and Na adsorption sites are identified, and the electric conductivity of the host material is also maintained. The calculated minor diffusion barriers imply a high mobility and cycling ability of Mo2C. In addition, the Li-adsorbed Mo2C monolayer possesses a high theoretical capacity of 526 mAh·g(-1) and a low average electrode potential of 0.14 eV. Besides, we find that the relatively low capability of Na-adsorbed Mo2C (132 mAh·g(-1)) arises from the proposed competition mechanism. These results highlight the promise of Mo2C monolayer as an appealing anode material for both lithium-ion and sodium-ion batteries.
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From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Armand, M., & Tarascon, J.-M. (2008) · Nature · doi:10.1038/451652a · Cited by 19,612
Where do batteries end and supercapacitors begin?
Simon, P., Gogotsi, Y., & Dunn, B. (2014) · Science · doi:10.1126/science.1249625 · Cited by 5,634
Cited by
Recent advances in MXenes: From fundamentals to applications
Khazaei, M., Mishra, A., Venkataramanan, N. S., Singh, A. K., & Yunoki, S. (2019) · Current Opinion in Solid State and Materials Science · doi:10.1016/j.cossms.2019.01.002 · Cited by 408
Li, X., Wang, Q., & Jena, P. (2017) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.7b01364 · Cited by 305
Xiao, B., Li, Y.-C., Yu, X.-F., & Cheng, J.-B. (2016) · ACS Applied Materials & Interfaces · doi:10.1021/acsami.6b12727 · Cited by 258
Metadata
- Authors
- Sun, Q., Dai, Y., Ma, Y., Jing, T., Wei, W., & Huang, B.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-02-25
- Volume
- 7
- Issue
- 6
- Pages
- 937-943
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2276083600
- Cited by
- 439
- References
- 4
- FWCI
- 21.54
- Type
- journal article
- Language
- en
- Open access
- closed
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- Sun, Q., Dai, Y., Ma, Y., Jing, T., Wei, W., & Huang, B. (2016). Ab Initio Prediction and Characterization of Mo2C Monolayer as Anodes for Lithium-Ion and Sodium-Ion Batteries. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/acs.jpclett.6b00171
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