3 years ago

Catalytic ativities of single-atom catalysts for CO oxidation: Pt1/FeOx vs. Fe1/FeOx

Catalytic ativities of single-atom catalysts for CO oxidation: Pt1/FeOx vs. Fe1/FeOx
An FeO x -based Pt single-atom catalyst (SAC), Pt1/FeO x , has stimulated significant recent interest owing to its extraordinary activity toward CO oxidation. The concept of SAC has also been successfully extended to other FeO x supported transition metal systems both experimentally and theoretically. However, the FeO x substrate itself (denoted by Fe1/FeO x following the same nomenclature of Pt1/FeO x ) as a typical transition metal oxide possesses a very low catalytic activity toward CO oxidation, although it can be viewed as Fe1/FeO x SAC. Here, to understand the catalytic mechanism of FeO x -based SACs for CO oxidation, we have performed density functional theory calculations on Pt1/FeO x and Fe1/FeO x for CO oxidation to address the differences between these two SACs in terms of the catalytic mechanism of CO oxidation and the chemical behavior of the catalysts. Our calculation results indicated that the catalytic cycle of Fe1/FeO x is much more difficult to accomplish than that of SAC Pt1/FeO x because of a high activation barrier (1.09 eV) for regeneration of the oxygen vacancy formed when the second CO2 molecule desorbs from the surface. Moreover, density of states and Bader charge analysis revealed differences in the catalytic performance for CO oxidation by the SACs Fe1/FeO x and Pt1/FeO x . This work provides insights into the fundamental interactions between the single-atom Pt1 and FeO x substrate, and the exceptional catalytic performance of this system for CO oxidation.

Publisher URL: www.sciencedirect.com/science

DOI: S1872206717628791

You might also like
Never Miss Important Research

Researcher is an app designed by academics, for academics. Create a personalised feed in two minutes.
Choose from over 15,000 academics journals covering ten research areas then let Researcher deliver you papers tailored to your interests each day.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.