The catalytic adsorption and dissociation of carbon dioxide on a double icosahedral Ru19 nanocluster - A theoretical study

Han Jung Li, Chen Hao Yeh, Jia Jen Ho

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

Using density-functional theory, we investigated the adsorption and dissociation of CO2 on Ru19 clusters of nm size. According to our results, the CO2 molecule adsorbed on the rhombus-center region of a double icosahedral Ru19 nanocluster has the largest adsorption energy, -1.48 eV, and the greatest elongation of C-O bond. Dissociating the first C-O bond of a CO2 molecule we got a reaction barrier of 0.78 eV, smaller than that of adsorbed on otherwise octahedral and low-symmetry Ru19 cluster structures. To understand the electronic properties, we calculated the electron localization functions and local densities of states, and the result was explicable.

Original languageEnglish
Pages (from-to)149-152
Number of pages4
JournalChemical Physics Letters
Volume585
DOIs
Publication statusPublished - 2013 Jan 1

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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