First-principles study for monolayer ice structure on Pt(111) surface

Abstract

Understanding and predicting the property of water on several metal surfaces can be a guide for improving the performance of electrochemical devices. A lot of previous studies has been extensively conducted for water molecules on metal surfaces. We aim to understand the behavior of the water orientation structure on metal surfaces by employing first-principles calculations. In the presentation, the structures of monolayer ice on the surface of Pt (111) are investigated, and the most stable structure is compared and discussed for consistency with the experimental results.