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Theoretical Investigation of the Size Effect on the Oxygen Adsorption Energy of Coinage Metal Nanoparticles

Hakimioun, Amir H. 1; Dietze, Elisabeth M. 1; Vandegehuchte, Bart D.; Curulla-Ferre, Daniel; Joos, Lennart; Plessow, Philipp N. 1; Studt, Felix 2
1 Karlsruher Institut für Technologie (KIT)
2 Institut für Technische Chemie und Polymerchemie (ITCP), Karlsruher Institut für Technologie (KIT)


This study evaluates the finite size effect on the oxygen adsorption energy of coinage metal (Cu, Ag and Au) cuboctahedral nanoparticles in the size range of 13 to 1415 atoms (0.7–3.5 nm in diameter). Trends in particle size effects are well described with single point calculations, in which the metal atoms are frozen in their bulk position and the oxygen atom is added in a location determined from periodic surface calculations. This is shown explicitly for Cu nanoparticles, for which full geometry optimization only leads to a constant offset between relaxed and unrelaxed adsorption energies that is independent of particle size. With increasing cluster size, the adsorption energy converges systematically to the limit of the (211) extended surface. The 55-atomic cluster is an outlier for all of the coinage metals and all three materials show similar behavior with respect to particle size.

Verlagsausgabe §
DOI: 10.5445/IR/1000134662
Veröffentlicht am 04.07.2021
DOI: 10.1007/s10562-021-03567-y
Zitationen: 1
Web of Science
Zitationen: 1
Zitationen: 1
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Katalyseforschung und -technologie (IKFT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 1011-372X, 1572-879X
KITopen-ID: 1000134662
HGF-Programm 38.03.02 (POF IV, LK 01) Power-based Fuels and Chemicals
Erschienen in Catalysis letters
Verlag Springer
Band 151
Seiten 3165–3169
Vorab online veröffentlicht am 26.02.2021
Nachgewiesen in Web of Science
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