期刊
ADVANCED MATERIALS
卷 30, 期 21, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adma.201706409
关键词
density functional theory; hydrogen evolution reaction; i-MAX phase; MXene; tungsten
类别
资金
- Swedish Research Council [642-2013-8020, 2016-04412]
- Knut and Alice Wallenberg Foundation [KAW 2015.0043]
- Swedish Foundation for Strategic Research (SSF) through the Synergy Grant FUNCASE
- Research Infrastructure Fellow Program [RIF 14-0074]
- National Science Foundation through the Catalysis Program in the Division of Chemical, Biological, Environmental and Transport Systems [1602886]
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 (W2/3M1/32)(2)AC, where M-2 = Sc, Y (W), and A = Al, Si, Ga, Ge, In, and Sn. Of over 18 compositions probed, only twowith a monoclinic C2/c structureare predicted to be stable: (W2/3Sc1/3)(2)AlC and (W2/3Y1/3)(2)AlC and indeed found to exist. Selectively etching the Al and Sc/Y atoms from these 3D laminates results in W1.33C-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.
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