Highly reactive dissociative adsorption of hydrogen molecules on partially H-covered Si(001) surfaces: A density-functional study

2000 ◽  
Vol 62 (19) ◽  
pp. 12932-12939 ◽  
Author(s):  
E. Pehlke
Keyword(s):  
Density Functional ◽  
Dissociative Adsorption ◽  
Functional Study ◽  
Density Functional Study ◽  
Hydrogen Molecules ◽  
Adsorption Of Hydrogen

REACTION PATH FOR THE DISSOCIATIVE ADSORPTION OF HYDROGEN ON THE (100) SURFACES OF FACE-CENTERED-CUBIC TRANSITION METALS

1997 ◽  
Vol 04 (06) ◽  
pp. 1347-1351 ◽  
Author(s):  
A. EICHLER ◽  
J. HAFNER ◽  
G. KRESSE
Keyword(s):  
Density Functional ◽  
Noble Metals ◽  
Reaction Path ◽  
Local Density ◽  
Chemical Reactivity ◽  
Dissociative Adsorption ◽  
Face Centered Cubic ◽  
Hydrogen Molecules ◽  
Adsorption Of Hydrogen ◽  
Face Centered

Detailed ab-initio local-density-functional studies of the potential-energy surfaces for the dissociative adsorption of hydrogen molecules on the (100) surfaces of face-centered-cubic transition and noble metals are presented. We show that the energetically most favorable reaction path is determined by quantum-mechanical steering effects arising from the formation and modification of covalent metal–hydrogen bonds. Variations of the local chemical reactivity with the filling of the d-band are discussed at the example of rhodium, palladium and silver surfaces.

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