Hydrogen Activation and Spillover on Anatase TiO2-Supported Ag Single-Atom Catalysts

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Density functional theory (DFT) was used to examine the mechanisms of hydrogen activation and spillover on anatase TiO2-supported Ag single-atom catalysts. Stable structures of Ag were proposed on the (001) facet, considered a more catalytically active surface, and (101), a more stable facet. Surface oxygen vacancies (Ovac) were more favorably formed in the presence of Ag single atoms, reducing the energy of Ovacformation by 0.5 eV on (001) and 0.9 eV on (101). Ag single atoms adsorbed on TiO2(001) and (101) surfaces promote H2dissociative adsorption through a heterolytic mechanism, with an average activation barrier of 0.26 eV. Finally, reaction energies were calculated that corroborate experimental results of continuous hydrogen spillover from Ag to the TiO2support.

Original languageEnglish (US)
Pages (from-to)7482-7491
Number of pages10
JournalJournal of Physical Chemistry C
Issue number17
StatePublished - May 5 2022

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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