Transition state theory is used to estimate rate constants for dissociative chemisorption of H2 on copper clusters. Activation energies and transition state partition functions are obtained from density functional theory for small clusters of less than 10 atoms. The violation of the Bronsted-Evans-Polanyi relation, which was previously observed for these clusters, is explained in terms of structural relaxation due to the chemisorption process. For large clusters, the impact of chemisorption on the global structure of the clusters is reduced. This restores the validity of the Bronsted-Evans-Polanyi relation and allows an extrapolation scheme for nano-size clusters to be developed.
|Physical Review B - Condensed Matter and Materials Physics
|Published - 2006
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics