Optimization Methods for Catalyst Design

Jeffrey A. Herron; Manos Mavrikakis; Christos T. Maravelias

doi:10.1016/B978-0-444-63428-3.50054-0

Optimization Methods for Catalyst Design

Jeffrey A. Herron, Manos Mavrikakis, Christos T. Maravelias

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

2 Scopus citations

Abstract

We describe a microkinetic-based optimization model for a steady-state continuously stirred tank reactor that can be used to globally optimize the energetic properties of a catalyst (binding energies and activation energies) to maximize the catalytic activity for a specific reaction. The utility of this approach is demonstrated using CO oxidation as a case study. The proposed formulation allows for rapid optimization at different reaction conditions and is also applicable for reactions with many independent variables.

Original language	English (US)
Title of host publication	26 European Symposium on Computer Aided Process Engineering, 2016
Editors	Zdravko Kravanja, Milos Bogataj
Publisher	Elsevier B.V.
Pages	295-300
Number of pages	6
ISBN (Print)	9780444634283
DOIs	https://doi.org/10.1016/B978-0-444-63428-3.50054-0
State	Published - 2016
Externally published	Yes

Publication series

Name	Computer Aided Chemical Engineering
Volume	38
ISSN (Print)	1570-7946

All Science Journal Classification (ASJC) codes

Chemical Engineering(all)
Computer Science Applications

Keywords

global optimization
heterogeneous catalysis
Microkinetic modeling

Access to Document

10.1016/B978-0-444-63428-3.50054-0

Cite this

@inbook{eef38df18fb0427abdd42dea5ea01ede,

title = "Optimization Methods for Catalyst Design",

abstract = "We describe a microkinetic-based optimization model for a steady-state continuously stirred tank reactor that can be used to globally optimize the energetic properties of a catalyst (binding energies and activation energies) to maximize the catalytic activity for a specific reaction. The utility of this approach is demonstrated using CO oxidation as a case study. The proposed formulation allows for rapid optimization at different reaction conditions and is also applicable for reactions with many independent variables.",

keywords = "global optimization, heterogeneous catalysis, Microkinetic modeling",

author = "Herron, {Jeffrey A.} and Manos Mavrikakis and Maravelias, {Christos T.}",

year = "2016",

doi = "10.1016/B978-0-444-63428-3.50054-0",

language = "English (US)",

isbn = "9780444634283",

series = "Computer Aided Chemical Engineering",

publisher = "Elsevier B.V.",

pages = "295--300",

editor = "Zdravko Kravanja and Milos Bogataj",

booktitle = "26 European Symposium on Computer Aided Process Engineering, 2016",

}

TY - CHAP

T1 - Optimization Methods for Catalyst Design

AU - Herron, Jeffrey A.

AU - Mavrikakis, Manos

AU - Maravelias, Christos T.

PY - 2016

Y1 - 2016

N2 - We describe a microkinetic-based optimization model for a steady-state continuously stirred tank reactor that can be used to globally optimize the energetic properties of a catalyst (binding energies and activation energies) to maximize the catalytic activity for a specific reaction. The utility of this approach is demonstrated using CO oxidation as a case study. The proposed formulation allows for rapid optimization at different reaction conditions and is also applicable for reactions with many independent variables.

AB - We describe a microkinetic-based optimization model for a steady-state continuously stirred tank reactor that can be used to globally optimize the energetic properties of a catalyst (binding energies and activation energies) to maximize the catalytic activity for a specific reaction. The utility of this approach is demonstrated using CO oxidation as a case study. The proposed formulation allows for rapid optimization at different reaction conditions and is also applicable for reactions with many independent variables.

KW - global optimization

KW - heterogeneous catalysis

KW - Microkinetic modeling

UR - http://www.scopus.com/inward/record.url?scp=84994304153&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84994304153&partnerID=8YFLogxK

U2 - 10.1016/B978-0-444-63428-3.50054-0

DO - 10.1016/B978-0-444-63428-3.50054-0

M3 - Chapter

AN - SCOPUS:84994304153

SN - 9780444634283

T3 - Computer Aided Chemical Engineering

SP - 295

EP - 300

BT - 26 European Symposium on Computer Aided Process Engineering, 2016

A2 - Kravanja, Zdravko

A2 - Bogataj, Milos

PB - Elsevier B.V.

ER -

Optimization Methods for Catalyst Design

Abstract

Publication series

All Science Journal Classification (ASJC) codes

Keywords

Access to Document

Other files and links

Fingerprint

Cite this