第一原理計算による白金表面の水分子吸着層の解析

抄録

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.