Issue 20, 2006

C–O bond scission of methoxide on Pd nanoparticles: A density functional study

Abstract

C–O bond scission of methoxide species adsorbed at the surface of Pd nanoparticle was studied by DF calculations for the example of cuboctahedral Pd79. To investigate different locations of adsorbed intermediates as well as the transition state of C–O bond scission, a substrate model was used, which allows one to consider adsorbates without any local geometry restrictions. In contrast to reaction sites on the flat Pd(111) surface and on extended facets, scission of the C–O bond of methoxide at cluster edges is exothermic by ∼40 kJ mol−1 and the decomposition product CH3 is found to be stabilized there. However, the high calculated activation barrier, ∼140 mol−1, implies only a very slow reaction compared to dehydrogenation of CH3O.

Graphical abstract: C–O bond scission of methoxide on Pd nanoparticles: A density functional study

Supplementary files

Article information

Article type
Paper
Submitted
03 Feb 2006
Accepted
13 Mar 2006
First published
13 Apr 2006

Phys. Chem. Chem. Phys., 2006,8, 2396-2401

C–O bond scission of methoxide on Pd nanoparticles: A density functional study

I. V. Yudanov, K. M. Neyman and N. Rösch, Phys. Chem. Chem. Phys., 2006, 8, 2396 DOI: 10.1039/B601695B

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