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DFT simulations and microkinetic modelling of 1-pentyne hydrogenation on Cu20 model catalysts

Research output: Contribution to journalArticleScientificpeer-review


Original languageEnglish
Pages (from-to)61-70
Number of pages10
JournalJournal of Molecular Graphics and Modelling
Publication statusPublished - 1 Apr 2016
Publication typeA1 Journal article-refereed


Adsorption and dissociation of H2 and hydrogenation of 1-pentyne on neutral and anionic Cu20 clusters have been investigated using the density functional theory and microkinetic modelling. Molecular adsorption of H2 is found to occur strictly at atop sites. The H2 dimer is activated upon adsorption, and the dissociation occurs with moderate energy barriers. The dissociated H atoms reside preferentially on 3-fold face and 2-fold edge sites. Based on these results, the reaction paths leading to the partial and total hydrogenation of 1-pentyne have been studied step-by-step. The results suggest that copper clusters can display selective activity on the hydrogenation of alkyne and alkene molecules. The hydrogenated products are more stable than the corresponding initial reactants following an energetic staircase with the number of added H atoms. Stable semi-hydrogenated intermediates are formed before the partial (1-pentene) and total (pentane) hydrogenation stages of 1-pentyne. The microkinetic model analysis shows that C5H10 is the dominant product. Increasing the reactants (C5H8/H2) ratio enhances the formation of products (C5H10 and C5H12).


  • Adsorption and dissociation, Cluster model, Density functional theory, Heterogeneous catalysis, Hydrogenation

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Field of science, Statistics Finland