Effect of subsurface oxygen on the reactivity of the Ag(111) surface.
J Am Chem Soc
; 127(37): 12823-7, 2005 Sep 21.
Article
in En
| MEDLINE
| ID: mdl-16159275
ABSTRACT
Periodic, self-consistent, density functional theory calculations have been performed to demonstrate that subsurface oxygen (O(sb)) dramatically increases the reactivity of the Ag(111) surface. O(sb) greatly facilitates the dissociation of H2, O2, and NO and enhances the binding of H, C, N, O, O2, CO, NO, C2H2, and C2H4 on the Ag(111) surface. This effect originates from an O(sb)-induced upshift of the d-band center of the Ag surface and becomes more pronounced at higher O(sb) coverage. Our findings point to the important role that near-surface impurities, such as O(sb), can play in determining the thermochemistry and kinetics of elementary steps catalyzed by transition metal surfaces.
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Collection:
01-internacional
Database:
MEDLINE
Main subject:
Oxygen
/
Silver
Type of study:
Prognostic_studies
Language:
En
Journal:
J Am Chem Soc
Year:
2005
Type:
Article
Affiliation country:
United States