Journal ArticleDOI
First principles study of two-dimensional early transition metal carbides
TLDR
In this paper, the electronic and elastic properties of two-dimensional early transition metal carbides and nitrides derived from the MAX phases were investigated by first principles calculations utilizing the generalized gradient approximation within the density functional theory.Abstract:
Recently, we reported on the facile synthesis of a number of two-dimensional early transition metal carbides and nitrides, derived from the MAX phases, that we labeled MXenes. Herein, we report on the electronic and elastic properties—investigated by first principles calculations utilizing the generalized gradient approximation within the density functional theory—of the following two-dimensional transition metal carbides: Ti2C, Ti3C2, Ti4C3, V2C, Cr2C, Zr2C, Hf2C, and Ta2C, Ta3C2, and Ta4C3. Similar to the MAX phases, the MXenes are found to be metallic and possess high elastic moduli when stretched along the basal planes.read more
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Journal ArticleDOI
2D metal carbides and nitrides (MXenes) for energy storage
TL;DR: More than twenty 2D carbides, nitrides and carbonitrides of transition metals (MXenes) have been synthesized and studied, and dozens more predicted to exist.
Journal ArticleDOI
25th Anniversary Article: MXenes: A New Family of Two‐Dimensional Materials
TL;DR: In this article, a new family of two-dimensional early transition metal carbides and carbonitrides, called MXenes, was discovered and a detailed outlook for future research on MXenes is also presented.
Journal ArticleDOI
Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide
Maria R. Lukatskaya,Olha Mashtalir,Chang E. Ren,Yohan Dall'Agnese,Patrick Rozier,Pierre-Louis Taberna,Michael Naguib,Patrice Simon,Patrice Simon,Michel W. Barsoum,Yury Gogotsi +10 more
TL;DR: This study demonstrates the spontaneous intercalation of cations from aqueous salt solutions between two-dimensional (2D) Ti3C2 MXene layers, and provides a basis for exploring a large family of 2D carbides and carbonitrides in electrochemical energy storage applications using single- and multivalent ions.
Journal ArticleDOI
Supercapacitor electrode materials: nanostructures from 0 to 3 dimensions
TL;DR: In this paper, the effect of nanostructures on the properties of supercapacitors including specific capacitance, rate capability and cycle stability is discussed, which may serve as a guideline for the next generation of super-capacitor electrode design.
Journal ArticleDOI
Intercalation and delamination of layered carbides and carbonitrides
Olha Mashtalir,Michael Naguib,Vadym Mochalin,Yohan Dall'Agnese,Min Heon,Michel W. Barsoum,Yury Gogotsi +6 more
TL;DR: Intercalation of hydrazine, and its co-intercalation with N,N-dimethylformamide, resulted in increases of the c-lattice parameters of surface functionalized f-Ti3C2, from 19.5 to 25.48 and 26.8 Å, respectively.
References
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Two-dimensional atomic crystals
Kostya S. Novoselov,Da Jiang,Fred Schedin,Timothy J. Booth,V. V. Khotkevich,Sergey V. Morozov,Andre K. Geim +6 more
TL;DR: By using micromechanical cleavage, a variety of 2D crystals including single layers of boron nitride, graphite, several dichalcogenides, and complex oxides are prepared and studied.
Journal ArticleDOI
First principles methods using CASTEP
Stewart J. Clark,Matthew D. Segall,Chris J. Pickard,P. J. Hasnip,Matt Probert,Keith Refson,Mike C. Payne +6 more
TL;DR: The CASTEP program as mentioned in this paper is a computer program for first principles electro-Nic structure calculations, and some of its features and capabilities are described and near-future development plans outlined.
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Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti 3 AlC 2
Michael Naguib,Murat Kurtoglu,Volker Presser,Jun Lu,Junjie Niu,Min Heon,Lars Hultman,Yury Gogotsi,Michel W. Barsoum +8 more
TL;DR: 2D nanosheets, composed of a few Ti 3 C 2 layers and conical scrolls, produced by the room temperature exfoliation of Ti 3 AlC 2 in hydrofl uoric acid are reported, which opens a door to the synthesis of a large number of other 2D crystals.