On-top adsorption of hydrogen at platinum electrodes: a quantum-chemical study
- 化学化工－已发表论文 
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. (C) 1999 Elsevier Science B.V. All rights reserved.