Unraveling CO adsorption on model single-atom catalysts

Author(s)
Jan Hulva, Matthias Meier, Roland Bliem, Zdenek Jakub, Florian Kraushofer, Michael Schmid, Ulrike Diebold, Cesare Franchini, Gareth S. Parkinson
Abstract

Understanding how the local environment of a "single-atom" catalyst affects stability and reactivity remains a challenge. We present an in-depth study of copper1, silver1, gold1, nickel1, palladium1, platinum1, rhodium1, and iridium1 species on Fe3O4(001), a model support in which all metals occupy the same twofold-coordinated adsorption site upon deposition at room temperature. Surface science techniques revealed that CO adsorption strength at single metal sites differs from the respective metal surfaces and supported clusters. Charge transfer into the support modifies the d-states of the metal atom and the strength of the metal-CO bond. These effects could strengthen the bond (as for Ag1-CO) or weaken it (as for Ni1-CO), but CO-induced structural distortions reduce adsorption energies from those expected on the basis of electronic structure alone. The extent of the relaxations depends on the local geometry and could be predicted by analogy to coordination chemistry.

Organisation(s)
Computational Materials Physics
External organisation(s)
Technische Universität Wien, Università degli Studi di Bologna
Journal
Science
Volume
371
Pages
375-379
No. of pages
5
ISSN
0036-8075
DOI
https://doi.org/10.1126/science.abe5757
Publication date
01-2021
Peer reviewed
Yes
Austrian Fields of Science 2012
103018 Materials physics
ASJC Scopus subject areas
General
Portal url
https://ucris.univie.ac.at/portal/en/publications/unraveling-co-adsorption-on-model-singleatom-catalysts(efd023d5-4728-4d5a-ac7e-64ab6dd7e589).html