Jump to main content
Jump to site search

Issue 41, 2019
Previous Article Next Article

Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)

Author affiliations

Abstract

Recently, we found that the atomic ensemble effect is the dominant effect influencing catalysis on surfaces alloyed with 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 possess unique dehydrogenation selectivity towards ethanol (EtOH) partial oxidation, using knowledge of the alloying effects from density functional theory calculations. We found that doping of a strong-binding single-atom element (e.g., Ir, Pd, Pt, and Rh) 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.

Graphical abstract: Selectivity for ethanol partial oxidation: the unique chemistry of single-atom alloy catalysts on Au, Ag, and Cu(111)

Back to tab navigation

Supplementary files

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, 2019,7, 23868-23877

  •   Request permissions

    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, 7, 23868
    DOI: 10.1039/C9TA04572D

Search articles by author

Spotlight

Advertisements