Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)

Babak Anasori; Yu Xie; Majid Beidaghi; Jun Lu; Brian C. Hosler; Lars Hultman; Paul R.C. Kent; Yury Gogotsi; Michel W. Barsoum

doi:10.1021/acsnano.5b03591

Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)

Babak Anasori, Yu Xie, Majid Beidaghi, Jun Lu, Brian C. Hosler, Lars Hultman, Paul R.C. Kent, Yury Gogotsi, Michel W. Barsoum

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Article › peer-review

1594 Scopus citations

Abstract

The higher the chemical diversity and structural complexity of two-dimensional (2D) materials, the higher the likelihood they possess unique and useful properties. Herein, density functional theory (DFT) is used to predict the existence of two new families of 2D ordered, carbides (MXenes), M′₂M″C₂ and M′₂M″₂C₃, where M′ and M″ are two different early transition metals. In these solids, M′ layers sandwich M″ carbide layers. By synthesizing Mo₂TiC₂T_x, Mo₂Ti₂C₃T_x, and Cr₂TiC₂T_x (where T is a surface termination), we validated the DFT predictions. Since the Mo and Cr atoms are on the outside, they control the 2D flakes' chemical and electrochemical properties. The latter was proven by showing quite different electrochemical behavior of Mo₂TiC₂T_x and Ti₃C₂T_x. This work further expands the family of 2D materials, offering additional choices of structures, chemistries, and ultimately useful properties.

Original language	English
Pages (from-to)	9507-9516
Number of pages	10
Journal	ACS Nano
Volume	9
Issue number	10
DOIs	https://doi.org/10.1021/acsnano.5b03591
State	Published - Oct 27 2015

Keywords

2D materials
DFT calculations
MXene
electrochemical properties

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10.1021/acsnano.5b03591

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title = "Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)",

abstract = "The higher the chemical diversity and structural complexity of two-dimensional (2D) materials, the higher the likelihood they possess unique and useful properties. Herein, density functional theory (DFT) is used to predict the existence of two new families of 2D ordered, carbides (MXenes), M′2M″C2 and M′2M″2C3, where M′ and M″ are two different early transition metals. In these solids, M′ layers sandwich M″ carbide layers. By synthesizing Mo2TiC2Tx, Mo2Ti2C3Tx, and Cr2TiC2Tx (where T is a surface termination), we validated the DFT predictions. Since the Mo and Cr atoms are on the outside, they control the 2D flakes' chemical and electrochemical properties. The latter was proven by showing quite different electrochemical behavior of Mo2TiC2Tx and Ti3C2Tx. This work further expands the family of 2D materials, offering additional choices of structures, chemistries, and ultimately useful properties.",

keywords = "2D materials, DFT calculations, MXene, electrochemical properties",

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doi = "10.1021/acsnano.5b03591",

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AU - Anasori, Babak

AU - Xie, Yu

AU - Beidaghi, Majid

AU - Lu, Jun

AU - Hosler, Brian C.

AU - Hultman, Lars

AU - Kent, Paul R.C.

AU - Gogotsi, Yury

AU - Barsoum, Michel W.

PY - 2015/10/27

Y1 - 2015/10/27

N2 - The higher the chemical diversity and structural complexity of two-dimensional (2D) materials, the higher the likelihood they possess unique and useful properties. Herein, density functional theory (DFT) is used to predict the existence of two new families of 2D ordered, carbides (MXenes), M′2M″C2 and M′2M″2C3, where M′ and M″ are two different early transition metals. In these solids, M′ layers sandwich M″ carbide layers. By synthesizing Mo2TiC2Tx, Mo2Ti2C3Tx, and Cr2TiC2Tx (where T is a surface termination), we validated the DFT predictions. Since the Mo and Cr atoms are on the outside, they control the 2D flakes' chemical and electrochemical properties. The latter was proven by showing quite different electrochemical behavior of Mo2TiC2Tx and Ti3C2Tx. This work further expands the family of 2D materials, offering additional choices of structures, chemistries, and ultimately useful properties.

AB - The higher the chemical diversity and structural complexity of two-dimensional (2D) materials, the higher the likelihood they possess unique and useful properties. Herein, density functional theory (DFT) is used to predict the existence of two new families of 2D ordered, carbides (MXenes), M′2M″C2 and M′2M″2C3, where M′ and M″ are two different early transition metals. In these solids, M′ layers sandwich M″ carbide layers. By synthesizing Mo2TiC2Tx, Mo2Ti2C3Tx, and Cr2TiC2Tx (where T is a surface termination), we validated the DFT predictions. Since the Mo and Cr atoms are on the outside, they control the 2D flakes' chemical and electrochemical properties. The latter was proven by showing quite different electrochemical behavior of Mo2TiC2Tx and Ti3C2Tx. This work further expands the family of 2D materials, offering additional choices of structures, chemistries, and ultimately useful properties.

KW - 2D materials

KW - DFT calculations

KW - MXene

KW - electrochemical properties

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Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)

Abstract

Keywords

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