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Selectivity for Ethanol Partial Oxidation: The Unique Chemistry of Single-Atom Alloy Catalysts on Au, Ag, and Cu(111)

Abstract

Recently, we found that the atomic ensemble effect is the dominant effect influencing catalysis on surfaces alloyed by strong- and weak-binding elements, determining the activity and selectivity of many reactions on the alloy surface. In this study we design single-atom alloys that possesses unique dehydrogenation selectivity towards ethanol (EtOH) partial oxidation, using knowledge of these alloying effects from density functional theory calculations. We found that strong-binding single-atom element (e.g., Ir, Pd, Pt, and Rh) doped into weak-binding inert close-packed substrates (e.g., Au, Ag, and Cu) leads to a highly active and selective initial dehydrogenation at the α-C-H site of adsorbed EtOH. We show that many of these stable single-atom alloy surfaces not only have tunable hydrogen binding, which allows for facile hydrogen desorption, but are also resistant to carbon-coking. More importantly, we show that a rational design of the ensemble geometry can tune the selectivity of a catalytic reaction.

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Publication details

The article was received on 02 May 2019, accepted on 15 May 2019 and first published on 15 May 2019


Article type: Paper
DOI: 10.1039/C9TA04572D
J. Mater. Chem. A, 2019, Accepted Manuscript

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    Selectivity for Ethanol Partial Oxidation: The Unique Chemistry of Single-Atom Alloy Catalysts on Au, Ag, and Cu(111)

    H. Li, W. Chai and G. Henkelman, J. Mater. Chem. A, 2019, Accepted Manuscript , DOI: 10.1039/C9TA04572D

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