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Two-dimensional titanium carbonitrides and their hydroxylated derivatives: Structural, electronic properties and stability of MXenes Ti3C2−xNx(OH)2 from DFTB calculations
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Abstract The structural, electronic properties and stability of the new MXene compounds—two-dimensional pristine carbonitrides Ti3C2−xNx and their hydroxylated derivatives Ti3C2−xNx(OH)2 are studied by means of DFTB calculations. The genesis of the properties is discussed in the sequence: binary MXenes Ti3C2 (Ti3N2)→hydroxylated forms Ti3C2(OH)2 (Ti3N2(OH)2)→pristine MXene Ti3C2−xNx→hydroxylated Ti3C2−xNx(OH)2. All examined materials are metallic-like. The most favorable type of OH-covering is presented by the occupation of the hollow sites between three neighboring carbon (nitrogen) atoms. Two-dimensional MXene carbonitrides with random distribution of C and N atoms are found to be thermodynamically more favorable.
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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
Synthesis and thermal stability of two-dimensional carbide MXene Ti3C2
Li, Z., Wang, L., Sun, D., Zhang, Y., Liu, B., Hu, Q., & Zhou, A. (2015) · Materials Science and Engineering: B · doi:10.1016/j.mseb.2014.10.009 · Cited by 928
Jiang, X., Kuklin, A. V., Baev, A., Ge, Y., Ågren, H., Zhang, H., & Prasad, P. N. (2020) · Physics Reports · doi:10.1016/j.physrep.2019.12.006 · Cited by 914
Eames, C., & Islam, M. S. (2014) · Journal of the American Chemical Society · doi:10.1021/ja508154e · Cited by 688
Recent advance in MXenes: A promising 2D material for catalysis, sensor and chemical adsorption
Zhu, J., Ha, E., Zhao, G., Zhou, Y., Huang, D., Yue, G., Hu, L., Sun, N., Wang, Y., Lee, L. Y. S., et al. (2017) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2017.09.012 · Cited by 659
Metadata
- Authors
- Enyashin, A. N., & Ivanovskii, A. L.
- Venue
- Journal of Solid State Chemistry
- Publisher
- Elsevier BV
- Published
- 2013-11
- Volume
- 207
- Pages
- 42-48
- ISSN
- 0022-4596 (ISSN-L)
- OpenAlex
- W1604409212
- Cited by
- 231
- References
- 0
- FWCI
- 4.29
- Type
- journal article
- Language
- en
- Open access
- green
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- Enyashin, A. N., & Ivanovskii, A. L. (2013). Two-dimensional titanium carbonitrides and their hydroxylated derivatives: Structural, electronic properties and stability of MXenes Ti3C2−xNx(OH)2 from DFTB calculations. Journal of Solid State Chemistry. https://doi.org/10.1016/j.jssc.2013.09.010
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