Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation

Patricia López-Caballero, Andreas W. Hauser*, María Pilar De Lara-Castells

*Corresponding author for this work

Research output: Contribution to journalArticle


In this work, we explore the decomposition of CO2 on unsupported and TiO2-supported Cu5 clusters via computational modeling, using both finite cluster and periodic slab structures of the rutile TiO2(110) surface. While the energy needed for C?O bond breaking is already significantly reduced upon adsorption onto the unsupported metal catalyst (it drops from 7.8 to 1.3 eV), gas desorption before bond activation is still the inevitable outcome due to the remaining barrier height even at 0 K. However, when the Cu5 cluster itself is supported on TiO2, reactant and product adsorption is strongly enhanced, the barrier for bond breaking is further reduced, and a spontaneous decomposition of the molecule is predicted. This finding is linked to our previous work on charge-transfer processes in the Cu5-TiO2 system triggered by solar photons, since a combination of both phenomena at suitable temperatures would allow for a photoinduced activation of CO2 by sunlight.

Original languageEnglish
Pages (from-to)23064-23074
Number of pages11
JournalThe Journal of Physical Chemistry / C
Issue number37
Publication statusPublished - 19 Sep 2019

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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