Kinetics of cluster shape sensitive heterogeneous catalytic reactions

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The theoretical framework for analysis of heterogeneous catalytic reactions on metals clusters sensitive to the cluster shape has been developed. Cubooctahedrons, cubes and semi-spherical particles have been considered having a different number of edge, corner, terrace and perimeter sites. A general expression of size/shape dependent kinetics is derived for multi-step reactions relating the Gibbs energy for elementary steps, comprising the reaction network, with the Gibbs energy of adsorbed intermediates on different sites. A comparison of the turnover frequency for catalytic reactions on cuboctahedrons and cubes of the same size is provided for a two-step sequence and a Langmuir-Hinshelwood mechanism.

Original languageEnglish
Article number130642
JournalChemical Engineering Journal
Early online date5 Jun 2021
Publication statusPublished - 1 Dec 2021
MoE publication typeA1 Journal article-refereed


  • Kinetics of catalytic reactions
  • Metal cluster
  • Shape dependence
  • Structure sensitivity


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