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

2006 ◽  
Vol 111 (3) ◽  
pp. 1307-1314 ◽  
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

scholarly journals Tuning transition metal carbide activity by surface metal alloying: a case study on CO2capture and activation

2018 ◽  
Vol 20 (34) ◽  
pp. 22179-22186 ◽  
Author(s):  
Martí López ◽  
Luke Broderick ◽  
John J. Carey ◽  
Francesc Viñes ◽  
Michael Nolan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
State Of The Art ◽  
Transition Metal Carbide ◽  
Metal Carbide ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
Surface Metal

The CO2capture and activation on early transition metal carbides can be fine-tuned by surface doping of similar metals as evidenced by state-of-the-art density functional simulations of the adsorption and desorption rates on suited models.

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.

Characterization of early transition metal carbides and nitrides by NEXAFS

1995 ◽  
Vol 34 (1-2) ◽  
pp. 179-189 ◽  
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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