Ab-initio kinetics of heterogeneous catalysis : NO+N+O/Rh(111)

A.P.J. Jansen, C.G.M. Hermse, F.G. Frechard, J.J. Lukkien

Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

1 Citaat (Scopus)


We show that advances in two fields of computational chemistry, Dynamic Monte Carlo simulations and Density-Functional Theory calculations, are now making it possible to do ab-initio kinetics of realistic surface reactions. We present results of simulations of Temperature-Programmed Desorption experiments of NO reduction to N2 and O2 on the Rh(111) surface. Kinetic parameters were obtained from Density- Functional Theory calculations with the Generalized Gradient Approximation, making this one of the first, and up till now the most complex, example of ab-initio kinetics in heterogeneous catalysis. Top, hcp, and fcc sites are all involved and also lateral interactions are necessary to understand the kinetics of this system.
Originele taal-2Engels
TitelComputational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I
RedacteurenV.N. Alexandrov, J.J. Dongarra, B.A. Juliano, R.S. Renner, C.J.K. Tan
Plaats van productieBerlin
ISBN van geprinte versie3-540-42232-3
StatusGepubliceerd - 2001

Publicatie series

NaamLecture Notes in Computer Science
ISSN van geprinte versie0302-9743

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    Jansen, A. P. J., Hermse, C. G. M., Frechard, F. G., & Lukkien, J. J. (2001). Ab-initio kinetics of heterogeneous catalysis : NO+N+O/Rh(111). In V. N. Alexandrov, J. J. Dongarra, B. A. Juliano, R. S. Renner, & C. J. K. Tan (editors), Computational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I (blz. 531-540). (Lecture Notes in Computer Science; Vol. 2073). Springer. https://doi.org/10.1007/3-540-45545-0_62