Computational Studies of the Interactions of Oxygen with Platinum Clusters Academic Article

abstract

• Density functional theory is used to compute electronic and thermodynamic interactions between atomic and molecular oxygen and small Ptn clusters (n = 2-6). Binding energies, vibrational frequencies, and charge distributions are reported. Two states are identified for the adsorption of molecular oxygen: the superoxo species (O2-) and the peroxo species (O22-) formed by charge transfer from the metal cluster to the O2 molecule. An analysis of the adsorbed O2 dissociation on Pt clusters illustrates the dependence of the activation barrier for dissociation on the metal cluster size.

authors

• Balbuena, Perla

published proceedings

• The Journal of Physical Chemistry B

author list (cited authors)

• Li, T., & Balbuena, P. B.

citation count

• 114

complete list of authors

• Li, Tao||Balbuena, Perla B

publication date

• October 2001

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter  Journal

keywords

• 34 Chemical Sciences
• 3402 Inorganic Chemistry
• 3406 Physical Chemistry
• 51 Physical Sciences

Digital Object Identifier (DOI)

• 10.1021/jp0118219

start page

• 9943

end page

• 9952

volume

• 105

issue

• 41

URL

• http://dx.doi.org/10.1021/jp0118219