Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles

2020 ◽  
Vol 22 (16) ◽  
pp. 8998-9008
Author(s):  
Paulo C. D. Mendes ◽  
Vivianne K. Ocampo-Restrepo ◽  
Juarez L. F. Da Silva
Keyword(s):  
Particle Size ◽  
Transition Metal ◽  
Size Effects ◽  
Metal Particles ◽  
Quantum Size Effects ◽  
Preliminary Step ◽  
Quantum Size ◽  
Key Factor ◽  
Adsorption Of Co2 ◽  
Substrate Particle

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.

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

2022 ◽  
Author(s):  
Karla Furtado Andriani ◽  
Priscilla Felício Sousa ◽  
Felipe Orlando Morais ◽  
Juarez L. F. Da Silva
Keyword(s):  
Data Mining ◽  
Transition Metal ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Size Effects ◽  
Metal Clusters ◽  
Quantum Size Effects ◽  
Transition Metal Clusters ◽  
Quantum Size

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 =...

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