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

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

1 Citation (Scopus)

Abstract

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.
Original languageEnglish
Title of host publicationComputational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I
EditorsV.N. Alexandrov, J.J. Dongarra, B.A. Juliano, R.S. Renner, C.J.K. Tan
Place of PublicationBerlin
PublisherSpringer
Pages531-540
ISBN (Print)3-540-42232-3
DOIs
Publication statusPublished - 2001

Publication series

NameLecture Notes in Computer Science
Volume2073
ISSN (Print)0302-9743

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catalysis
kinetics
density functional theory
computational chemistry
surface reactions
simulation
desorption
gradients
approximation
interactions
temperature

Cite this

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

Ab-initio kinetics of heterogeneous catalysis : NO+N+O/Rh(111). / Jansen, A.P.J.; Hermse, C.G.M.; Frechard, F.G.; Lukkien, J.J.

Computational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I. ed. / V.N. Alexandrov; J.J. Dongarra; B.A. Juliano; R.S. Renner; C.J.K. Tan. Berlin : Springer, 2001. p. 531-540 (Lecture Notes in Computer Science; Vol. 2073).

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

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AB - 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.

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Jansen APJ, Hermse CGM, Frechard FG, Lukkien JJ. Ab-initio kinetics of heterogeneous catalysis : NO+N+O/Rh(111). In Alexandrov VN, Dongarra JJ, Juliano BA, Renner RS, Tan CJK, editors, Computational science - ICCS2001 : proceedings international conference, San Francisco CA, USA, May 28-30, 2001 Part I. Berlin: Springer. 2001. p. 531-540. (Lecture Notes in Computer Science). https://doi.org/10.1007/3-540-45545-0_62