Theoretical Studies of CO Adsorption on Si(100)-2 × 1 Surface

1998 ◽  
Vol 102 (12) ◽  
pp. 2221-2225 ◽  
Author(s):  
F. T. Bacalzo ◽  
D. G. Musaev ◽  
M. C. Lin
Keyword(s):  
Co Adsorption ◽  
Theoretical Studies

Theoretical studies of CO adsorption and dissociation on Ru in presence of Cl or MoO x

1993 ◽  
Vol 19 (1) ◽  
pp. 43-53 ◽  
Author(s):  
A. Juan ◽  
D. E. Damiani ◽  
N. J. Castellani
Keyword(s):  
Co Adsorption ◽  
Theoretical Studies ◽  
Adsorption And Dissociation

Theoretical studies of CO adsorption on H-ZSM-5 and hydrothermally treated H-ZSM-5

1997 ◽  
Vol 121 (1) ◽  
pp. 45-62 ◽  
Author(s):  
Holmann V Brand ◽  
Antonio Redondo ◽  
P.Jeffrey Hay
Keyword(s):  
Co Adsorption ◽  
Theoretical Studies

scholarly journals Theoretical Studies of DENOx SCR over Cu-, Fe- and Mn-FAU Catalysts

2021 ◽  
Vol 15 (1) ◽  
pp. 16-25
Author(s):  
Izabela Kurzydym ◽  
◽  
Izabela Czekaj ◽  
Keyword(s):  
Density Functional ◽  
Co Adsorption ◽  
Metal Particles ◽  
Theoretical Studies ◽  
Bond Orders ◽  
Functional Theory ◽  
Zeolite Structure ◽  
The Density Functional Theory ◽  
Nh3 Adsorption ◽  
Adsorption Processes

Ab initio calculations based on the density functional theory were used. A cluster model of the faujasite zeolite structure (Al2Si22O66H36) with metal particles adsorbed above the aluminium centres was used. The NO and NH3 adsorption processes, individual and co-adsorption, have been studied over metal nanoparticles bound into zeolite clusters. Several configurations, electronic structure (charges, bond orders) and vibration frequencies have been analyzed to determine feasible pathways for the deNOx reaction. The M2O dimers (M = Cu, Mn or Fe) were considered in relation to the previous studies of iron complexes.

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