Theory and experiment in adsorption and reaction on metal surfaces

J.W. Niemantsverdriet, R.A. Santen, van

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic


Catalytic reactions are essentially a cycle of elementary steps. Modeling the kinetics of overall reactions requires that the rate parameters of these steps be known. Our research focuses on obtaining such parameters by a combination of surface science expts. on single crystals and computational chem. based on d.-functional theory and dynamic Monte-Carlo techniques. Examples to be discussed include elementary steps in the CO + NO reaction, such as dissocn. of NO, and the synthesis of ammonia, such as formation of NHx species and desorption of NH3. Surface reactions were monitored in real time by static secondary ion mass spectrometry, while dissocn. and formation reactions were modeled by d.-functional calcns. Finally, we discuss modeling of overall reactions on the surface, in which the prevailing lateral interactions are accounted for in Monte-Carlo simulations
Original languageEnglish
Title of host publicationAbstracts of papers, 219th ACS national meeting : San Francisco, CA, March 26 - 30, 2000
Place of PublicationWashington
PublisherAmerican Chemical Society
ISBN (Print)0-8412-3731-X
Publication statusPublished - 2000
Event219th ACS National Meeting - San Francisco, CA, United States
Duration: 26 Mar 200030 Mar 2000

Publication series

NameAbstracts of Papers of the American Chemical Society
ISSN (Print)0065-7727


Conference219th ACS National Meeting
Country/TerritoryUnited States
CitySan Francisco, CA


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