Structural and Electronic Properties and Stability of MXenes Ti2C and Ti3C2 Functionalized by Methoxy Groups

By A. N. Enyashin, A. Ivanovskii. 2013

219 citations recorded by the source corpus.

The properties of MXenes, a new group of quasi-2D d-metal carbide or nitride nanomaterials derived from the MAX phases by chemical exfoliation, can be very sensitive to the presence of surface functional groups. Herein, the MXenes Ti2C and Ti3C2 functionalized by methoxy groups are considered by means of the density functional theory tight-binding method. Their structural and electronic properties and relative stability are discussed in comparison with related and experimentally fabricated hydroxy derivatives of MXenes.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/960c82b4f4c96bd142ef87b8855b9357fff7bc79

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In Materials Chemistry

1. Seiji Yunoki
2. Mohammad Khazaei
3. M. Arai
4. A. Ranjbar
5. Yunye Liang
6. Ziqi Sun
7. Taizo Sasaki
8. Yury Gogotsi

Citations in the corpus

• OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials (2015, background): “MXenes in the electronic [52-64], magnetic [65,66], optoelectronic [67], thermoelectrics [52,68], sensors [69], Schottky barrier junction devices [70-72].”
• Two-dimensional fluorine-free mesoporous Mo2C MXene via UV-induced selective etching of Mo2Ga2C for energy storage (2020, background): “Li+ ions and decrease the capacity for electrochemical Li+ storage based on density functional theory (DFT) studies [24,25].”