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

作者：Yudanov Ilya V; Genest Alexander; Schauermann Swetlana; Freund Hans Joachim; Roesch Notker

来源：Nano Letters, 2012, 12(4): 2134-2139.

DOI：10.1021/nl300515z

• Nanocatalysts
• nanoparticles
• palladium
• density functional calculations

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.

• 出版日期2012-4