Abstract
The size effect of Pd clusters on hydrogen adsorption was investigated by density functionaltheory calculations. From molecular dynamics simulations, we found that thehydrogen molecules were dissociatively adsorbed on the Pd clusters; the moststable adsorption site was the hollow site. We also found that the adsorptionenergy increased as the size of Pd clusters decreased. These results were in goodagreement with experimental findings. By analyzing the electronic structure,we found that the d-band center shifted toward the Fermi energy as the sizeof the Pd cluster decreased. This shift resulted in stronger hydrogen bonding.
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