Issue 32, 2015

Microscopic origin of MXenes derived from layered MAX phases

Abstract

Two-dimensional transition metal carbides/nitrides Mn+1Xns labeled as MXenes derived from layered transition metal carbides/nitrides referred to as MAX phases attract increasing interest due to their promising applications as Li-ion battery anodes, hybrid electro-chemical capacitors and electronic devices. To predict the possibility of forming various MXenes, it is necessary to have a full understanding of the chemical bonding and mechanical properties of MAX phases. In this work, we investigated the chemical bonding changes of MAX phases in response to tensile and shear stresses by ab initio calculations using M2AlC (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo and W) as examples. Our results show that the M2C layer is likely to separate from the Al layer during the tensile deformation, where the failure of M2AlC is characterized by an abrupt stretch of the M–Al bonds. While under shear deformation, the M2C and Al layers slip significantly relative to each other on the (0001) basal planes. It is found that the ideal strengths of M2AlC are determined by the weak coupling of the M2C and Al layers, closely related to the valence-electron concentration. Our results unravel the possibility as well as the microscopic mechanism of the fabrication of MXenes through mechanical exfoliation from MAX phases.

Graphical abstract: Microscopic origin of MXenes derived from layered MAX phases

Article information

Article type
Paper
Submitted
31 Dec 2014
Accepted
04 Mar 2015
First published
04 Mar 2015

RSC Adv., 2015,5, 25403-25408

Microscopic origin of MXenes derived from layered MAX phases

Z. Guo, L. Zhu, J. Zhou and Z. Sun, RSC Adv., 2015, 5, 25403 DOI: 10.1039/C4RA17304J

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