Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis: Proceedings of the International Symposium, Antwerp, Belgium, September 15-17, 1997

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The symposium was called to open a dialogue between the chemists and physicists who deal with developing a catalyst, and the chemical engineers who are called on for the mechanical aspects of heterogeneous catalysis, on which are based many processes in the chemical industry. The goal is to establish a practice of constructing an integrated kinetic model based on information about the working catalyst gained from classical steady-state experimentation, from studies using surface science techniques, from quantum chemical calculations providing insights into possible reactions pathways, and from transient experimentation with reactions and reactors. The 45 contributions include the keynote addresses and a selection of the oral and poster presentations. Among the keynote topics are catalytic surface reaction pathways and energetics from first principles, molecular kinetics, and reaction kinetics as a basis for the optimal transient operation of catalytic reactors. The oral communications cover theoretical and experimental studies on the dynamics of surfaces, catalysis and kinetics, and the transient operation of reactions and reactors. Reproduced from typescripts. No subject index. Annotation c. by Book News, Inc., Portland, Or.
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Table of Contents

Preface
Catalytic surface reaction pathways and energetics from first principles 3
Molecular studies of the mobility of surface metal atoms and adsorbates during catalytic reactions 35
Molecular kinetics of heterogeneous catalytic reactions 61
From supersonic beams and single crystal microcalorimetry to the control of catalytic reactions 79
Dynamic phenomena at the oxide/water interface: the interplay of surface charge formation, metal complex adsorption, and dissolution/reprecipitation 91
The influence of oxygen poisoning on a multiply promoted iron catalyst used for ammonia synthesis: a temperature-programmed desorption and reaction study 111
Importance of dynamics in real catalyst systems 121
Reaction kinetics as a basis for optimal transient operation of catalytic reactors 141
A probabilistic model for the deactivation of a dual function catalyst by coke formation accounting for reaction and surface migration 159
Self-sustained isothermal oscillations in N[subscript 2]O decomposition on Cu overexchanged ZSM-5 175
Adsorption characteristics of pyridine bases on zeolite (010) examined by atomic force microscopy (AFM) 185
Transient and steady-state studies of the effect of water on cobalt Fischer-Tropsch catalysts 193
Modelling of the dynamics of complex catalytic phenomena based on surface mobility processes and the remote control mechanism 203
Adsorption and reactions of methane on ferric molybdate using DRIFTS technique 217
Dynamics of multi-component adsorption with interactions: a mean - field approach 227
Models of adsorption kinetics on rough surfaces 241
Investigation of the structure sensitivity of nitrogen adsorption on single crystal ruthenium clusters using density functional theory 251
Oxydehydrogenation of propane on NiMoO[subscript 4] catalyst under transient and steady-state conditions 263
Catalytic ignition during methane oxidation on platinum: experiments and modelling 273
Modelling catalytic cracking kinetics using estimated adsorption equilibrium constants 285
Model discrimination for reactions with stop-effect 295
Methanol oxidation over supported vanadium oxide catalysts: new fundamental insights about oxidation reactions over metal oxide catalysts from transient and steady state kinetics 305
The effects of alkali promoters on the dynamics of hydrogen chemisorption and syngas reaction kinetics on Ru/SiO[subscript 2] surfaces 315
Interparticle migration of hydrogen on zeolite and their participation in the hydrogenation of adsorbed species and catalytic reaction 325
"State-defining" TAP pulse response experiments 333
Transient and steady-state microkinetic models of catalytic reactions on nonuniform surfaces 341
Transient kinetics of methane dehydrogenation and aromatisation: experiments and modelling 351
The desorption of CO[subscript 2] from the surface as a kinetically relevant step in the CO oxidation reaction over platinum 361
Non-linear steady-state kinetics of complex catalytic reactions: theory and applications 371
Neural network based model of the kinetics of catalytic hydrogenation reactions 379
Microkinetic analysis of temperature programmed experiments in a microreactor flow system 389
A microkinetic analysis of the reverse water gas shift reaction 401
Selectivity enhancement in consecutive reactions using the pressure swing reactor 419
Experimental studies of transient thermal effects during catalytic oxidation in a packed-bed reactor 429
Dynamic operation of trickle bed reactors 439
Simulation of a catalytic converter of automotive exhaust gas under dynamic conditions 449
Effect of variables on the periodic operation of a trickle bed reactor 459
Oxidative coupling of toluene under periodic conditions on Pb/Li/MgO: a selective pathway to 1,2-diphenylethane 469
Reduction-oxidation-cycling in a fixed bed reactor with periodic flow reversal 479
Ether decomposition activity of CaNi[subscript 5] hydrogen storage alloy 491
Chemical kinetics of a two component phase segregated system. A simple rate model 495
Influence of some phenomena occurring on the surface and in the active phase of the vanadium catalyst on the reaction dynamics 511
A detailed kinetic model for the hydrogenolysis, isomerization and dehydrogenation of n-butane 517
Limitation of metal particle size to carbon chain growth in Fischer-Tropsch synthesis 523
Network simulation of catalytic cracking reactions 529
Non-catalytic carbon gasification modelling 535
Effect of solubility parameter on the MTBE synthesis kinetics 541
Hydrogen spillover effect over the oxide surfaces in supported nickel catalysts 547
Transient investigation of the catalytic activity of copper in NO decomposition over Cu-ZSM5 553
Thermodynamic transition-state theory and extrathermodynamic correlations for the liquid-phase kinetics of ethanol derived ethers 559
Hydrodemetallation kinetics of residual petroleum fractions 565
Development of a computational tool for the transient kinetics of complex chemical heterogeneous reaction systems 571
Methods of elimination and the problem of nonuniqueness of inverse problem solutions in models of non-stationary chemical kinetics 577
Authors' index 587
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