Abstract
Hydrogen adsorption at platinum electrodes was investigated by B3LYP quantum-chemical calculations. Electric-field effects were simulated either by charging the cluster models or by considering the cluster in the presence of a uniform external field. The results show that the large tuning rate of the Pt–H frequency should be attributed to the work function shift with the change of electrode potential, and the experimentally observed red-shift of the Pt–H frequency with decrease of electrode potential would originate from the lateral interaction of the Pt–H bonds.
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