Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics-Reference-Cited by-同舟云学术

Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics

Published:2014-10-24 Issue:11 Volume:4 Page:4081-4092
ISSN:2155-5435
Container-title:ACS Catalysis
language:en
Short-container-title:ACS Catal.

Author:

Matera Sebastian¹,Maestri Matteo²,Cuoci Alberto³,Reuter Karsten¹

Affiliation:

1. Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstrasse 4, D-85747 Garching, Germany

2. Laboratory of Catalysis and Catalytic Processes, Dipartimento di Energia, Politecnico di Milano, P.zza Leonardo da Vinci 32, I-20133 Milano, Italy

3. Dipartimento di Chimica, Materiali e Ingegneria Chimica, Politecnico di Milano, P.zza Leonardo da Vinci 32, I-20133 Milano, Italy

Publisher

American Chemical Society (ACS)

Subject

Catalysis,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/cs501154e

Reference36 articles.

1. Deutschmann, O., Ed.Modeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System;Wiley-VCH:Weinheim, 2013; pp1–370.

2. Janardhanan, V. M.; Deutschmann, O.InModeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System;Deutschmann, O., Ed.Wiley-VCH:Weinheim, 2013; pp251–282.

3. First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs

4. Reuter, K.InModeling and Simulation of Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System;Deutschmann, O., Ed.Wiley-VCH:Weinheim, 2013; pp71–112.

5. Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis

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