ELECTRIC-FIELD EFFECTS IN THE FORMATION OF NCO ON RU(001) WITH COADSORBED OXYGEN

Authors
WANG RLC KREUZER HJ
Citation
Rlc. Wang et Hj. Kreuzer, ELECTRIC-FIELD EFFECTS IN THE FORMATION OF NCO ON RU(001) WITH COADSORBED OXYGEN, Chemical physics, 177(2), 1993, pp. 453-459
Citations number
26
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
177
Issue
2
Year of publication
1993
Pages
453 - 459
Database
ISI
SICI code
0301-0104(1993)177:2<453:EEITFO>2.0.ZU;2-1
Abstract
Electronic calculations have been performed to study the influence of co-adsorbed oxygen on isocyanate formation. We use a combination of de nsity functional and ASED-MO methods to map possible reaction pathways . Treating the co-adsorbed oxygen atoms as spectators we show that the ir main effect on the reaction can be understood as an electric field effect.