First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2
Kauppinen, M. M., Melander, M. M., & Honkala, K. (2020). First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2. Catalysis Science and Technology, 10(17), 5847-5855. https://doi.org/10.1039/D0CY00413H
Julkaistu sarjassa
Catalysis Science and TechnologyPäivämäärä
2020Tekijänoikeudet
© The Royal Society of Chemistry 2020
In this first-principles study we evaluate the thermodynamic and kinetic stability of Rh and Pt single-atoms (SAs) and subnano clusters on the monoclinic zirconia surface with and without a CO atmosphere. To address the kinetic stability and agglomeration of SAs to clusters and nanoparticles, a non-equilibrium nanothermodynamic approach is developed and parametrised using data computed with density functional theory. The bare subnano clusters are more stable than SA and become more so with increasing size, which means the agglomeration is always favoured. CO binds strongly to the single atoms and clusters, and our atomistic thermodynamics treatment indicates that some CO will be present even at ultra-high vacuum conditions. A CO atmosphere is shown to hinder cluster growth from SA, and is even capable of spontaneous cluster disintegration in the case of Pt clusters. Analysis of the CO stretching frequencies reveals that subnano clusters and single atoms should give peaks in the same region, and that using them to distinguish between surface species requires caution.
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Julkaisija
Royal Society of ChemistryISSN Hae Julkaisufoorumista
2044-4753Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/42426082
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Rahoittaja(t)
Suomen AkatemiaRahoitusohjelmat(t)
Akatemiahanke, SA; Tutkijatohtori, SALisätietoja rahoituksesta
The work was funded by Academy of Finland projects 277222 (MMK) and 307853 (MMM) and University of Jyväskylä.Lisenssi
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