W-Based Atomic Laminates and Their 2D Derivative W1.33C MXene with Vacancy Ordering
Artikel i vetenskaplig tidskrift, 2018

Structural design on the atomic level can provide novel chemistries of hybrid MAX phases and their MXenes. Herein, density functional theory is used to predict phase stability of quaternary i-MAX phases with in-plane chemical order and a general chemistry (W 2/3 M 2 1/3 ) 2 AC, where M 2 = Sc, Y (W), and A = Al, Si, Ga, Ge, In, and Sn. Of over 18 compositions probed, only two—with a monoclinic C2/c structure—are predicted to be stable: (W 2/3 Sc 1/3 ) 2 AlC and (W 2/3 Y 1/3 ) 2 AlC and indeed found to exist. Selectively etching the Al and Sc/Y atoms from these 3D laminates results in W 1.33 C-based MXene sheets with ordered metal divacancies. Using electrochemical experiments, this MXene is shown to be a new, promising catalyst for the hydrogen evolution reaction. The addition of yet one more element, W, to the stable of M elements known to form MAX phases, and the synthesis of a pure W-based MXene establishes that the etching of i-MAX phases is a fruitful path for creating new MXene chemistries that has hitherto been not possible, a fact that perforce increases the potential of tuning MXene properties for myriad applications.

density functional theory

i-MAX phase



hydrogen evolution reaction


Rahele Meshkian

Linköpings universitet

Martin Dahlqvist

Linköpings universitet

Jun Lu

Linköpings universitet

Björn Wickman

Chalmers, Fysik, Kemisk fysik

Joseph Halim

Linköpings universitet

Jimmy Thörnberg

Linköpings universitet

Quanzheng Tao

Linköpings universitet

Shixuan Li

Drexel University

Saad Intikhab

Drexel University

Joshua Snyder

Drexel University

Michel W. Barsoum

Drexel University

Melike Yildizhan

Linköpings universitet

Justinas Palisaitis

Linköpings universitet

L. Hultman

Linköpings universitet

Per O.Å. Persson

Linköpings universitet

Johanna Rosen

Linköpings universitet

Advanced Materials

09359648 (ISSN) 15214095 (eISSN)

Vol. 30 21 1706409


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