Modeling heterogeneous catalytic reactions

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

Modeling heterogeneous catalytic reactions

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

Inorganic Materials & Catalysis

Research output: Chapter in Book/Report/Conference proceeding › Chapter › Academic

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Abstract

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 language	English
Title of host publication	Surface Chemistry and Catalysis
Editors	A.F. Carly, M.W. Roberts
Place of Publication	New York
Publisher	Kluwer
Pages	79-102
ISBN (Print)	0-306-47393-3
Publication status	Published - 2002

Cite this

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title = "Modeling heterogeneous catalytic reactions",

abstract = "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)]",

author = "I.M. Ciobica and F.G. Frechard and C.G.M. Hermse and A.P.J. Jansen and {Santen, van}, R.A.",

year = "2002",

language = "English",

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editor = "A.F. Carly and M.W. Roberts",

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TY - CHAP

T1 - Modeling heterogeneous catalytic reactions

AU - Ciobica, I.M.

AU - Frechard, F.G.

AU - Hermse, C.G.M.

AU - Jansen, A.P.J.

AU - Santen, van, R.A.

PY - 2002

Y1 - 2002

N2 - 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)]

AB - 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)]

M3 - Chapter

SN - 0-306-47393-3

SP - 79

EP - 102

BT - Surface Chemistry and Catalysis

A2 - Carly, A.F.

A2 - Roberts, M.W.

PB - Kluwer

CY - New York

ER -

Modeling heterogeneous catalytic reactions

Abstract

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