The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
Abstract
Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of Ti(3)C(2), one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The Ti(3)C(2) monolayer acts as a magnetic metal, while its derived Ti(3)C(2)F(2) and Ti(3)C(2)(OH)(2) in their stable conformations are semiconductors with small band gaps. Li adsorption forms a strong Coulomb interaction with Ti(3)C(2)-based hosts but well preserves its structural integrity. The bare Ti(3)C(2) monolayer exhibits a low barrier for Li diffusion and high Li storage capacity (up to Ti(3)C(2)Li(2) stoichiometry). The surface functionalization of F and OH blocks Li transport and decreases Li storage capacity, which should be avoided in experiments. The exceptional properties, including good electronic conductivity, fast Li diffusion, low operating voltage, and high theoretical Li storage capacity, make Ti(3)C(2) MXene a promising anode material for Li ion batteries.
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Cited by
Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
Anasori, B., Xie, Y., Beidaghi, M., Lu, J., Hosler, B. C., Hultman, L., Kent, P. R. C., Gogotsi, Y., & Barsoum, M. W. (2015) · ACS Nano · doi:10.1021/acsnano.5b03591 · Cited by 2,110
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Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution
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Raman Spectroscopy Analysis of the Structure and Surface Chemistry of Ti3C2T x MXene
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Metadata
- Authors
- Tang, Q., Zhou, Z., & Shen, P.
- Venue
- Journal of the American Chemical Society
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-09-28
- Volume
- 134
- Issue
- 40
- Pages
- 16909-16916
- ISSN
- 0002-7863 (ISSN-L)
- 1520-5126
- OpenAlex
- W2030460019
- Cited by
- 2,254
- References
- 6
- FWCI
- 19.40
- Type
- journal article
- Language
- en
- Open access
- closed
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