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Title: A comparative study on the oxidation of two-dimensional Ti3C2 MXene structures in different environments

Journal Article · · Journal of Materials Chemistry. A
DOI:https://doi.org/10.1039/c8ta01468j· OSTI ID:1513416

The oxidation of two-dimensional Ti3C2 MXene structures has been recognized as a promising method for the formation of hybrid structures of carbon supported nanotitania. Here, we studied the oxidation of Ti3C2 MXene structures using reactive force field (ReaxFF) based molecular dynamics simulations. To investigate the effect of oxidizing agent, we used three different environments including dry air (oxygen molecules), wet air (oxygen and water molecules) and hydrogen peroxide (H2O2 molecules). Oxidation simulations were performed at different temperatures of 1000, 1500, 2000, 2500 and 3000 K. We found that by controlling the temperature, carbon supported titania can be formed by diffusion of Ti atoms to the surface of MXene structures during the oxidation. These results were confirmed by the increase in the average bond orders of C–C and Ti–O and decrease in the average bond orders of Ti–C. Moreover, it was revealed that by increasing the temperature, the oxidation rate increases, and the rate depends on the oxidant according to the following order: H2O2 > wet air > dry air. This was validated by heating the MXene in wet air and dry air followed by examining the products using X-ray diffraction and Raman spectroscopy. To investigate the effect of the presence of the oxidant, the MXene structure was also heated under vacuum, and it was found that in this case the MXene structure was converted to cubic TiC. Furthermore, it was indicated that during the heating process of the MXene structure in a vacuum, the average bond orders for C–C, Ti–C and Ti–O do not change significantly due to the lack of oxidants in the environment, leaving room for only topotactic transformation of atoms during the heating. In conclusion, the formation of the TiC structure by heating the MXene in an inert environment was confirmed experimentally as well.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1513416
Alternate ID(s):
OSTI ID: 1455081
Journal Information:
Journal of Materials Chemistry. A, Vol. 6, Issue 26; ISSN 2050-7488
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 178 works
Citation information provided by
Web of Science

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Cited By (9)

Edge Capping of 2D‐MXene Sheets with Polyanionic Salts To Mitigate Oxidation in Aqueous Colloidal Suspensions journal July 2019
The engineering and immobilization of penicillin G acylase onto thermo-sensitive tri-block copolymer system journal September 2018
pH-Response of polycation/Ti 3 C 2 T x MXene layer-by-layer assemblies for use as resistive sensors journal January 2020
Oxidation-resistant titanium carbide MXene films journal January 2020
On tuning the cytotoxicity of Ti 3 C 2 (MXene) flakes to cancerous and benign cells by post-delamination surface modifications journal February 2020
Synthesis and photocatalytic H 2 ‐production activity of plasma‐treated Ti 3 C 2 T x MXene modified graphitic carbon nitride journal September 2019
Multilayered stable 2D nano-sheets of Ti2NTx MXene: synthesis, characterization, and anticancer activity journal November 2019
Thermal stability of two-dimensional titanium carbides Tin+1Cn (MXenes) from classical molecular dynamics simulations journal January 2019
Edge Capping of 2D‐MXene Sheets with Polyanionic Salts To Mitigate Oxidation in Aqueous Colloidal Suspensions journal September 2019

Figures / Tables (11)


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