Optimization Methods for Catalyst Design

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

Research output: Chapter in Book/Report/Conference proceedingChapter

2 Scopus citations


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 languageEnglish (US)
Title of host publication26 European Symposium on Computer Aided Process Engineering, 2016
EditorsZdravko Kravanja, Milos Bogataj
PublisherElsevier B.V.
Number of pages6
ISBN (Print)9780444634283
StatePublished - 2016
Externally publishedYes

Publication series

NameComputer Aided Chemical Engineering
ISSN (Print)1570-7946

All Science Journal Classification (ASJC) codes

  • General Chemical Engineering
  • Computer Science Applications


  • Microkinetic modeling
  • global optimization
  • heterogeneous catalysis


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