A1 Journal article (refereed)
First-principles insight into CO hindered agglomeration of Rh and Pt single atoms on m-ZrO2 (2020)


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


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Publication details

All authors or editorsKauppinen, Minttu M.; Melander, Marko M.; Honkala, Karoliina

Journal or seriesCatalysis Science and Technology

ISSN2044-4753

eISSN2044-4761

Publication year2020

Volume10

Issue number17

Pages range5847-5855

PublisherRoyal Society of Chemistry

Publication countryUnited Kingdom

Publication languageEnglish

DOIhttps://doi.org/10.1039/D0CY00413H

Publication open accessOpenly available

Publication channel open accessPartially open access channel

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/72100


Abstract

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.


Keywordscatalystsnanoparticlesnanostructuresnoble metalszirconium dioxide


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Ministry reportingYes

Reporting Year2020

JUFO rating1


Last updated on 2024-14-02 at 18:07