First principles study of two-dimensional early transition metal carbides

2012 ◽  
Vol 2 (4) ◽  
pp. 133-137 ◽  
Author(s):  
Murat Kurtoglu ◽  
Michael Naguib ◽  
Yury Gogotsi ◽  
Michel W. Barsoum
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Image Position ◽  
Early Transition

Abstract

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

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
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.

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

2020 ◽  
Vol 22 (6) ◽  
pp. 3414-3424 ◽  
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.

scholarly journals Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study

2020 ◽  
Vol 8 (15) ◽  
pp. 5211-5221 ◽  
Author(s):  
Jiaqi Zhou ◽  
Mohammad Khazaei ◽  
Ahmad Ranjbar ◽  
Vei Wang ◽  
Thomas D. Kühne ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Free Electron ◽  
Chemical Characteristics ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Electron States ◽  
Transition Metal Carbides ◽  
Physical And Chemical Characteristics ◽  
Physical And Chemical

Two-dimensional transition metal carbides and nitrides (named as MXenes) and their functionalized ones exhibit various physical and chemical characteristics.

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