Size effect on the adsorption and dissociation of CO2 on Co nanoclusters

Haiyan Yu, Dapeng Cao, Adrian Fisher, Roy Johnston, Daojian Cheng

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Spin-polarized density functional theory calculations were carried out to study the adsorption and dissociation properties of CO2 on size-selected Co13, Co38 and Co55 nanoclusters. Based on genetic algorithm method, Co13, Co38 and Co55 nanoclusters were predicted as the most stable high-symmetry structures among these Con (n = 2–58) nanoclusters from the Gupta potential. For the adsorption of CO2, CO and O on size-selected Co13, Co38 and Co55 nanoclusters, the lowest adsorption strength is found for all the different adsorbates on Co55 nanocluster. For the dissociation of CO2 on these size-selected Co nanoclusters, the largest Co55 nanocluster possesses the greatest catalytic activity for the dissociation of CO2, with the smallest reaction barrier of 0.38 eV. Our results reveal a non-monotonous behavior of the catalytic activities of Co nanoclusters on size, which is of fundamental interest for the design of new Co catalysts for the conversion of CO2.
Original languageEnglish
Pages (from-to)539-546
JournalApplied Surface Science
Early online date31 Oct 2016
Publication statusPublished - 28 Feb 2017


  • Adsorption and dissociation of CO2
  • Size effect
  • Co nanocluster
  • DFT calculations


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