Gas binding to Au13, Au12Pd, and Au11Pd2 nanoclusters in the context of catalytic oxidation and reduction reactions.

@article{Wells2008GasBT,
  title={Gas binding to Au13, Au12Pd, and Au11Pd2 nanoclusters in the context of catalytic oxidation and reduction reactions.},
  author={Brad A Wells and Alan L Chaffee},
  journal={The Journal of chemical physics},
  year={2008},
  volume={129 16},
  pages={164712}
}
The ability of Au(13), Au(12)Pd, and Au(11)Pd(2) nanoclusters to bind species typically found in the oxidation and reduction of small hydrocarbon has been investigated by means of atom centered density functional theory calculations. Binding energies of CO(2), H(2), CO, O(2), CH(4), H(2)O, *O, *H, *CHO, *CO(2)H, and *OH have been calculated. For pure gold nanoclusters, CO(2), H(2), and CH(4) were found to not bind, and O(2) and H(2)O bound weakly with binding energies less than 15 kcal mol(-1… CONTINUE READING

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