Modeling heterogeneous catalytic reactions

I.M. Ciobica, F.G. Frechard, C.G.M. Hermse, A.P.J. Jansen, R.A. Santen, van

Research output: Chapter in Book/Report/Conference proceedingChapterAcademic

9 Downloads (Pure)


The detn. of Transition States energies and structures has been done with D. Functional Theory. Several calcns. are made to det. the lateral interaction of species on the surface. A model to use those results as input in Dynamic Monte Carlo is proposed. Together they form a good tool to help understand the kinetics of heterogeneous catalytic reactions. Two examples are provided: CHx on Ru(0001) and NO on Rh(111). [on SciFinder (R)]
Original languageEnglish
Title of host publicationSurface Chemistry and Catalysis
EditorsA.F. Carly, M.W. Roberts
Place of PublicationNew York
ISBN (Print)0-306-47393-3
Publication statusPublished - 2002


Dive into the research topics of 'Modeling heterogeneous catalytic reactions'. Together they form a unique fingerprint.

Cite this