First-Principles Study of the Surface Electronic Structures of Transition Metal Carbides

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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First-principles study of transition metal carbides

Materials Research Express ◽

10.1088/2053-1591/3/12/126502 ◽

2016 ◽

Vol 3 (12) ◽

pp. 126502 ◽

Cited By ~ 10

Author(s):

Damien Connétable

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Carbides ◽

Transition Metal Carbides ◽

First Principles Study

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First-principles study of elastic and electronic properties of several ternary transition-metal carbides

Acta Physica Sinica ◽

10.7498/aps.59.4919 ◽

2010 ◽

Vol 59 (7) ◽

pp. 4919

Author(s):

Yang Tian-Xing ◽

Cheng Qiang ◽

Xu Hong-Bin ◽

Wang Yuan-Xu

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Metal Carbides ◽

Transition Metal Carbides ◽

First Principles Study

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Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: A first principles study

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2013.10.156 ◽

2014 ◽

Vol 587 ◽

pp. 380-386 ◽

Cited By ~ 29

Author(s):

G. Sai Gautam ◽

K.C. Hari Kumar

Keyword(s):

Transition Metal ◽

Rock Salt ◽

Thermophysical Properties ◽

First Principles ◽

Metal Carbides ◽

Transition Metal Carbides ◽

Type Transition ◽

First Principles Study

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First Principles Study of the Interfaces Between Tungsten and Transition Metal Carbides: Structures, Energetic and Light Elements Trapping

SSRN Electronic Journal ◽

10.2139/ssrn.3358869 ◽

2019 ◽

Author(s):

Xuebang Wu ◽

X. Zhang ◽

Z.M. Xie ◽

Xiangyan Li ◽

C.R. Miranda ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Light Elements ◽

Metal Carbides ◽

Transition Metal Carbides ◽

First Principles Study

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First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (, Zr and Hf)

Solid State Communications ◽

10.1016/j.ssc.2010.08.034 ◽

2011 ◽

Vol 151 (1) ◽

pp. 61-66 ◽

Cited By ~ 27

Author(s):

Hui Li ◽

Litong Zhang ◽

Qingfeng Zeng ◽

Haitao Ren ◽

Kang Guan ◽

...

Keyword(s):

Transition Metal ◽

Thermodynamic Properties ◽

First Principles ◽

Metal Carbides ◽

Transition Metal Carbides ◽

First Principles Study

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First-Principles Study of the Interfaces between Fe and Transition Metal Carbides

The Journal of Physical Chemistry C ◽

10.1021/jp306859n ◽

2012 ◽

Vol 117 (1) ◽

pp. 187-193 ◽

Cited By ~ 10

Author(s):

Na-Young Park ◽

Jung-Hae Choi ◽

Pil-Ryung Cha ◽

Woo-Sang Jung ◽

Soon-Hyo Chung ◽

...

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Carbides ◽

Transition Metal Carbides ◽

First Principles Study

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Temperature-dependent mechanical properties of Tin+1CnO2 (n = 1, 2) MXene monolayers: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp06721c ◽

2020 ◽

Vol 22 (6) ◽

pp. 3414-3424 ◽

Cited By ~ 9

Author(s):

Rasoul Khaledialidusti ◽

Babak Anasori ◽

Afrooz Barnoush

Keyword(s):

Mechanical Properties ◽

Transition Metal ◽

First Principles ◽

2D Materials ◽

Two Dimensional ◽

Metal Carbides ◽

Temperature Dependent ◽

Transition Metal Carbides ◽

First Principles Study

Two-dimensional (2D) transition metal carbides, carbonitrides, and nitrides (named as MXenes) have become of the fastest growing family of 2D materials in terms of compositions and their applications in different areas.

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