TY - JOUR
T1 - NO reduction by CO on the Pt(100) surface: A density functional theory study
AU - Eichler, Andreas
AU - Hafner, Juergen
N1 - DOI: 10.1006/jcat.2001.3366
Affiliations: Institut für Materialphysik, Ctr. for Computational Mat. Science, Universität Wien, Sensengasse 8/12, A-1090 Wien, Austria
Adressen: Eichler, A.; Institut für Materialphysik; Ctr. for Computational Mat. Science; Universität Wien; Sensengasse 8/12 A-1090 Wien, Austria; email: [email protected]
Import aus Scopus: 2-s2.0-0035529059
22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter)
22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter)
PY - 2001
Y1 - 2001
N2 - NO reduction belongs to the most important reactions in environmental and industrial catalysis. In this study the NO reduction accompanied by the simultaneous oxidation of CO over a platinum catalyst is investigated on the basis of ab-initio calculations. The whole reaction cycle is broken up into several reaction steps (CO and NO adsorption, NO dissociation, N2 desorption, CO oxidation, CO2 desorption). Each of these subprocesses is characterized by calculating transition state, adsorption/activation energy, pre-factor, and rate constant, so that finally a consistent picture of the overall reaction on an atomistic scale is obtained. NO dissociation is found to be rate limiting with an activation barrier of Eact0 = 1.21 eV and a prefactor of v = 2.1ž1012 MLžs-1; N2 desorption is an essentially barrierless process, while the CO oxidation step itself can be described by an activation energy of Eact0 = 0.83 eV and a prefactor of v = 2.0ž1012 MLžs-1. Œ 2001 Academic Press.
AB - NO reduction belongs to the most important reactions in environmental and industrial catalysis. In this study the NO reduction accompanied by the simultaneous oxidation of CO over a platinum catalyst is investigated on the basis of ab-initio calculations. The whole reaction cycle is broken up into several reaction steps (CO and NO adsorption, NO dissociation, N2 desorption, CO oxidation, CO2 desorption). Each of these subprocesses is characterized by calculating transition state, adsorption/activation energy, pre-factor, and rate constant, so that finally a consistent picture of the overall reaction on an atomistic scale is obtained. NO dissociation is found to be rate limiting with an activation barrier of Eact0 = 1.21 eV and a prefactor of v = 2.1ž1012 MLžs-1; N2 desorption is an essentially barrierless process, while the CO oxidation step itself can be described by an activation energy of Eact0 = 0.83 eV and a prefactor of v = 2.0ž1012 MLžs-1. Œ 2001 Academic Press.
U2 - 10.1006/jcat.2001.3366
DO - 10.1006/jcat.2001.3366
M3 - Article
SN - 0021-9517
VL - 204
SP - 118
EP - 128
JO - Journal of Catalysis
JF - Journal of Catalysis
IS - 1
ER -