<div class="csl-bib-body">
<div class="csl-entry">Wang, C., Sombut, P., Puntscher, L., Jakub, Z., Meier, M., Pavelec, J., Bliem, R., Schmid, M., Diebold, U., Franchini, C., & Parkinson, G. (2024, February 11). <i>CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst</i> [Presentation]. TAming COmplexity in Materials Modeling (TACO): 3rd Annual Ph.D. Workshop, Schladming/Stmk, Austria. http://hdl.handle.net/20.500.12708/194204</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/194204
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dc.description.abstract
The precise exploration and anticipation of the structure-activity relationship between catalysts and reactants remain crucial endeavors for catalysis scientists. Achieving this requires advanced catalysts and state-of-the-art characterization techniques to offer a thorough understanding of catalytic processes.
We will give content of two aspects in the present talk: a recent scientific summary of our work and a brief introduction of our newly designed infrared spectroscopy instrument for future plans. Firstly, we employed a combination of density functional theory (DFT) and time-lapse scanning tunneling microscopy (STM) to study the behavior of CO adsorption on Rh 1 single atoms and Rh2 dimers supported by well-defined Fe 3 O4(001) single crystal. CO adsorption at Rh1 sites results exclusively in stable Rh 1CO monocarbonyls, because the Rh atom adapts its coordination to create a stable pseudosquare planar environment. Rh1(CO) 2 gem-dicarbonyl species are also observed, but these form exclusively through the breakup of Rh2 dimers via an unstable Rh 2(CO) 3 intermediate. Our results clearly show that the adsorption of reactants can have a strong influence on the structure of the system, and that CO exposure can be used to redisperse small clusters that form during reactions. Overall, this
work provides new insights into the rational design of novel single-atom catalysts through the synthesis of dimer catalysts. In the second part, we would like to briefly report the progress of our infrared technique and some preliminary collected data on TiO2 system.
en
dc.language.iso
en
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dc.subject
Surface Physics
en
dc.title
CO-Induced Dimer Decay Responsible for Gem-Dicarbonyl Formation on a Model Single-Atom Catalyst
en
dc.type
Presentation
en
dc.type
Vortrag
de
dc.contributor.affiliation
Advanced Research Center for Nanolithography (Netherlands), Netherlands (the)
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dc.contributor.affiliation
University of Vienna, Austria
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dc.type.category
Presentation
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tuw.researchTopic.id
M1
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tuw.researchTopic.name
Surfaces and Interfaces
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tuw.researchTopic.value
100
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tuw.publication.orgunit
E134-05 - Forschungsbereich Surface Physics
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tuw.author.orcid
0000-0002-9372-9380
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tuw.author.orcid
0000-0003-3373-9357
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tuw.author.orcid
0000-0003-2457-8977
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tuw.event.name
TAming COmplexity in Materials Modeling (TACO): 3rd Annual Ph.D. Workshop
