de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons22062

Schauermann,  Swetlana
Chemical Physics, Fritz Haber Institute, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons21524

Freund,  Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

Yudanov, l. V., Genest, A., Schauermann, S., Freund, H.-J., & Rösch, N. (2012). Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value. Nano Letters, 12(4), 2134-2139. doi:10.1021/nl300515z.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0010-50A4-7
Abstract
With a density functional theory method, we studied computationally the size dependence of adsorption properties of metal nanoparticles for CO as a probe on Pd n clusters with n = 13–116 atoms. For large particles, the values slowly decrease with cluster size from the asymptotic value for an (ideal) infinite surface. For clusters of 13–25 atoms, starting well above the asymptotic value, the adsorption energies drop quite steeply with increasing cluster size. These opposite trends meet in an intermediate size range, for clusters of 30–50 atoms, yielding the lowest adsorption energies. These computational results help to resolve a controversy on the size-dependent behavior of adsorption energies of metal nanoparticles.