Role of Quantum-size Effects on the Dehydrogenation of CH4 on 3d TMn Clusters: DFT Calculations Combined with Data Mining

Author(s):  
Karla Furtado Andriani ◽  
Priscilla Felício Sousa ◽  
Felipe Orlando Morais ◽  
Juarez L. F. Da Silva

In this work, we report a theoretical investigation of the role of quantum-size effects (QSE) on the dehydrogenation of methane (CH4) on 3d transition-metal clusters, TMn , where TM =...

1975 ◽  
Vol 25 (11) ◽  
pp. 1201-1207 ◽  
Author(s):  
J. Málek ◽  
R. A. Evarestov ◽  
A. N. Ermoshkin ◽  
B. Hejda ◽  
K. Polák

2014 ◽  
Vol 118 (37) ◽  
pp. 21438-21446 ◽  
Author(s):  
Maurício J. Piotrowski ◽  
Polina Tereshchuk ◽  
Juarez L. F. Da Silva

2020 ◽  
Vol 22 (16) ◽  
pp. 8998-9008
Author(s):  
Paulo C. D. Mendes ◽  
Vivianne K. Ocampo-Restrepo ◽  
Juarez L. F. Da Silva

Adsorption is a crucial preliminary step for the conversion of CO2, then the atomistic understanding of how substrate particle size affects this step could be a key factor to control the catalytic transformations of CO2 into higher-value products.


2009 ◽  
Vol 131 (18) ◽  
pp. 184301 ◽  
Author(s):  
S. F. Li ◽  
Zelun Shao ◽  
Shuli Han ◽  
Xinlian Xue ◽  
F. Wang ◽  
...  

1996 ◽  
Vol 33 (4) ◽  
pp. 279-284 ◽  
Author(s):  
J. G. A Dubois ◽  
J. W Gerritsen ◽  
S. E Shafranjuk ◽  
E. J. G Boon ◽  
G Schmid ◽  
...  

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