Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
117 (2002), S. 2902-2908
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Catalytic formation of N2O and NO2 were studied employing density functional theory with generalized gradient approximations, in order to investigate the microscopic reaction pathways of these catalytic processes on a Pt(111) surface. Transition states and reaction barriers for the addition of chemisorbed N or chemisorbed O to NO(ads) producing N2O and NO2, respectively, were calculated. The N2O transition state involves bond formation across the hcp hollow site with an associated reaction barrier of 1.78 eV. NO2 formation favors a fcc hollow site transition state with a barrier of 1.52 eV. The mechanisms for both reactions are compared to CO oxidation on the same surface. The activation of the chemisorbed NO and the chemisorbed N or O from the energetically stable initial state to the transition state are both significant contributors to the overall reaction barrier Ea, in contrast to CO oxidation in which the activation of the O(ads) is much greater than CO(ads) activation. © 2002 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1490338
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