Stability and electronic properties of sulfur terminated two-dimensional early transition metal carbides and nitrides (MXene)

The recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional transition metal carbides and nitrides, the so-called MXenes, has brought a new opportunity to materials science and technology.

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First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

Physical Chemistry Chemical Physics ◽

10.1039/c8cp06745g ◽

2018 ◽

Vol 20 (48) ◽

pp. 30231-30238 ◽

Cited By ~ 3

Author(s):

Yingying Yang ◽

Yuelin Wang ◽

Man Yao ◽

Xudong Wang ◽

Hao Huang

Keyword(s):

Catalytic Activity ◽

Transition Metal ◽

First Principles ◽

First Principles Calculations ◽

Metal Carbides ◽

Early Transition Metal ◽

Transition Metal Carbides ◽

First Principles Study ◽

Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

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Characterization of early transition metal carbides and nitrides by NEXAFS

Catalysis Letters ◽

10.1007/bf00808333 ◽

1995 ◽

Vol 34 (1-2) ◽

pp. 179-189 ◽

Cited By ~ 29

Author(s):

R. Kapoor ◽

S. T. Oyama ◽

B. Friihberger ◽

B. D. DeVries ◽

J. G. Chen

Keyword(s):

Transition Metal ◽

Metal Carbides ◽

Early Transition Metal ◽

Transition Metal Carbides ◽

Early Transition

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Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides

The Journal of Physical Chemistry C ◽

10.1021/jp065126i ◽

2006 ◽

Vol 111 (3) ◽

pp. 1307-1314 ◽

Cited By ~ 56

Author(s):

F. Viñes ◽

C. Sousa ◽

F. Illas ◽

P. Liu ◽

J. A. Rodriguez

Keyword(s):

Transition Metal ◽

Density Functional ◽

Atomic Oxygen ◽

Functional Study ◽

Metal Carbides ◽

Density Functional Study ◽

Early Transition Metal ◽

Transition Metal Carbides ◽

Early Transition

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First Principles Calculations of the Relative Stability, Structure and Electronic Properties of Two Dimensional Metal Carbides and Nitrides

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.602-603.527 ◽

2014 ◽

Vol 602-603 ◽

pp. 527-531 ◽

Cited By ~ 16

Author(s):

Dan Dan Sun ◽

Qian Ku Hu ◽

Jin Feng Chen ◽

Ai Guo Zhou

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Relative Stability ◽

Metal Ion ◽

Density Functional ◽

Two Dimensional ◽

Metal Carbides ◽

Max Phases ◽

Transition Metal Carbides ◽

Stability Structure

Recently, a number of graphene-like early transition metal carbides and nitrides named as MXenes were fabricated by exfoliating MAX phases in hydrofluoric acid at room temperature. From experiments results and theory calculations, MXenes are promising anode materials in batteries as well as in metal-ion capacitors. To the best of our knowledge, experimental or calculated evidence has been supported the existence of more than 70 MAX phases members. Therefore, many counterparts MXene may be exist. Herein, employing density functional theory (DFT) computations, we have systematically examined the relative stability, structure and electronic properties of a series of two-dimensional metal carbides and nitrides including M2C (M=Sc, Ti, V, Cr, Zr, Nb, Hf, Mo and Ta), M2N (M=Ti, V, Cr, Zr, Hf), M3C2(M=Ti, V, Nb, Ta), Ti3N2, M4C3(M=Ti, V, Nb, Ta) and Ti4N3. The results demonstrate that all MXenes are metallic and have the similarly electronic structure with bulk transition metal carbides and nitrides, indicating that MXene may have superior catalysis and adsorption instead of expensive pure transition metal.

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