Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts
Open accessAbstract
The atomic scale structure of the active sites in heterogeneous catalysts is central to their reactivity and selectivity. Therefore, understanding active site stability and evolution under different reaction conditions is key to the design of efficient and robust catalysts. Herein we describe theoretical calculations which predict that carbon monoxide can be used to stabilize different active site geometries in bimetallic alloys and then demonstrate experimentally that the same PdAu bimetallic catalyst can be transitioned between a single-atom alloy and a Pd cluster phase. Each state of the catalyst exhibits distinct selectivity for the dehydrogenation of ethanol reaction with the single-atom alloy phase exhibiting high selectivity to acetaldehyde and hydrogen versus a range of products from Pd clusters. First-principles based Monte Carlo calculations explain the origin of this active site ensemble size tuning effect, and this work serves as a demonstration of what should be a general phenomenon that enables in situ control over catalyst selectivity.
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Carbon skeleton materials can provide some active sites for the carriers and prevent the aggregation of metal particles.
“These carbon skeleton materials can provide some active sites for the carriers and prevent the aggregation of metal particles”
From Carbon Aerogels Loaded with Noble Metal Nanocrystal Electrocatalysts for Efficient Full Water Splitting (2023) · cites this paper as [27]
The Introduction describes active sites in metal alloys, and the Results and discussion section on Pd segregation and aggregation examines how CO affects Pd atoms in an Au host. Neither passage addresses carbon skeleton materials as carriers or says they prevent metal-particle aggregation (searched: carbon skeleton, carbon support, carrier, aggregation prevention). (LLM, conf=0.76)
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“21 During the preparation of the Pd 0.02 Au 0.98 NPs (Fig.”
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Deconvoluting the Individual Effects of Nanoparticle Proximity and Size in Thermocatalysis.
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“…to identify the different CO binding geometries on the NP surface 47 , such as CO linearly atop metallic Au (Au 1 , 2110cm − 1 ) 48,49 or metallic Pd (Pd 1 , 2080cm − 1 ) 18,38 , CO on a two-foldPd bridge site (Pd 2 , 1980cm − 1 ) 10,26,38,50 , or CO on a threefold Pd hollow site (Pd 3 ) 10,26,50 .”
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A review of electrocatalyst design for the selective oxidation of alcohols to carboxylic acids
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- Authors
- Ouyang, M., Papanikolaou, K. G., Boubnov, A., Hoffman, A. S., Giannakakis, G., Bare, S. R., Stamatakis, M., Flytzani-Stephanopoulos, M., & Sykes, E. C. H.
- Affiliations
- Tufts University (US)
- Thomas Young Centre (GB)
- SLAC National Accelerator Laboratory (US)
- Corresponding author
- Sykes, E. Charles H.
- ORCID
- Venue
- Nature Communications
- Published
- 2021-03-09
- Volume
- 12
- Issue
- 1
- Pages
- 1549-1549
- ISSN
- 2041-1723 (ISSN-L)
- PMC
- PMC7943817
- OpenAlex
- W3135341684
- Cited by
- 187
- References
- 93
- Citations by year
- 2026: 25 · 2025: 47 · 2024: 38 · 2023: 31 · 2022: 27 · 2021: 19
- FWCI
- 8.73
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Locations
- Nature Communications (publishedVersion, cc-by)
- PubMed Central (publishedVersion, cc-by)
- PubMed (publishedVersion)
- eScholarship (California Digital Library) (submittedVersion, cc-by)
- RePEc: Research Papers in Economics (submittedVersion)
- DOAJ (DOAJ: Directory of Open Access Journals) (submittedVersion, cc-by-sa)
- UCL Discovery (University College London) (submittedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- U.S. Department of Energy (DE-SC0004738, DE-SC0012573, DE-AC02-76SF00515)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
- Physical Sciences › Chemical Engineering › Catalysis › Catalysis and Oxidation Reactions
- Physical Sciences › Chemistry › Organic Chemistry › Nanomaterials for catalytic reactions
- Keywords
- single-atom alloy catalysts, active site geometry, palladium clusters, ethanol dehydrogenation, acetaldehyde selectivity, hydrogen selectivity, Monte Carlo simulation, heterogeneous catalysis
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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