Theoretical Investigation of the Size Effect on the Oxygen Adsorption Energy of Coinage Metal Nanoparticles
Artikel i vetenskaplig tidskrift, 2021

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.

Oxygen adsorption

Coinage metals

Size effect



Amir H. Hakimioun

Karlsruher Institut für Technologie (KIT)

Elisabeth Dietze

Chalmers, Fysik, Kemisk fysik

Karlsruher Institut für Technologie (KIT)

Bart D. Vandegehuchte

Total Research and Technology Feluy

Daniel Curulla-Ferre

Total Research and Technology Feluy

Lennart Joos

Philipp N. Plessow

Karlsruher Institut für Technologie (KIT)

Felix Studt

Karlsruher Institut für Technologie (KIT)

Catalysis Letters

1011-372X (ISSN) 1572-879X (eISSN)

Vol. 151 11 3165-3169


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