Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

Ouyang, Mengyao; Papanikolaou, Konstantinos G.; Boubnov, Alexey; Hoffman, Adam S.; Giannakakis, Georgios; Bare, Simon R.; Stamatakis, Michail; Flytzani-Stephanopoulos, Maria; Sykes, E. Charles H.

doi:10.1038/s41467-021-21555-z

Title: Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

Journal Article · 08 March 2021 · Nature Communications

DOI: https://doi.org/10.1038/s41467-021-21555-z · OSTI ID:1769980

Ouyang, Mengyao;

; Boubnov, Alexey;

; Giannakakis, Georgios;

; Stamatakis, Michail;

;

Abstract 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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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC); SLAC National Accelerator Laboratory, Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL); Tufts Univ., Medford, MA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC02-76SF00515; SC0004738; SC0012573

OSTI ID:: 1769980

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 12; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Title: Directing reaction pathways via in situ control of active site geometries in PdAu single-atom alloy catalysts

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