2022 Volume 65 Issue 8 Pages 355-360
We study adsorption structures, vibrational frequencies, and an infrared intensity of Pt(111)-H2O, which has been used a benchmark system for electrochemical metal/water interfaces. First-principles calculations show that the most stable structure is Pt(111) √39×√39-H2O including 5- and 7-membered rings consistent with experiments. Although the obtained vibrational frequencies are in good agreement with experiments, the adsorption energy and the activation energy of desorption are not accurate enough, indicating that the Pt-H2O interaction should be improved by more sophisticated first-principles calculations.
