Issue 11, 2023

First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)

Abstract

MXenes have been studied as promising 2D materials for various applications such as semiconductors, energy storage, supercapacitors, electromagnetic shielding, sensors, batteries, and adsorbents. In particular, 2D high-entropy MXenes are expected to improve the physical or chemical properties of MXenes through the combination of various transition metal compositions. However, it is challenging to experimentally investigate novel high-entropy MXene compositions owing to time and cost limitations. In the present study, using first-principles calculations, the synthesizability of high-entropy MXenes was determined by evaluating the thermodynamic stability and exfoliation possibility of high-entropy MAX phases, which are precursors of high-entropy MXenes. The high-entropy MXenes can be easily synthesized from few-layered and Al-based HE-MAX phases, which are composed of Ti, Nb, and Ta. Additionally, the thermodynamic stability and exfoliation possibility of high-entropy MAX phases are highly correlated with the lattice distortion factors (the standard deviation of bond length and differences in atomic radii) and the differences in the bond lengths of M–A and M–X, respectively. Out of 756 high-entropy MAX phase candidates, 146 high-entropy MXene compositions were estimated to be synthesizable. Furthermore, we successfully synthesized two novel high-entropy MXenes, (TiVNbTa)2C and (TiVNbHfTa)2C, which are expected to be highly synthesizable through our first-principles calculations.

Graphical abstract: First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)

  • This article is part of the themed collection: #MyFirstJMCA

Supplementary files

Article information

Article type
Paper
Submitted
25 Dec 2022
Accepted
14 Feb 2023
First published
15 Feb 2023

J. Mater. Chem. A, 2023,11, 5681-5695

First-principles study for discovery of novel synthesizable 2D high-entropy transition metal carbides (MXenes)

H. W. Seong, M. S. Lee and H. J. Ryu, J. Mater. Chem. A, 2023, 11, 5681 DOI: 10.1039/D2TA09996A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements