Density functional theory simulations of water-metal interfaces: waltzing waters, a novel 2D ice phase, and more

摘要

There are few molecules, if any, more important than water. Yet remarkably little is known about how it interacts with solid surfaces, particularly at the all important atomic level. This is true despite widespread general interest and compelling environmental and economic incentives. Here, I will discuss detailed density-functional theory studies aimed at putting our understanding of water-solid interfaces, specifically water-metal interfaces, on a much firmer footing. In this paper, I will attempt to answer some key questions: Where do isolated water monomers adsorb on flat metal surfaces? How do water monomers diffuse across metal surfaces? How do water dimers adsorb and diffuse across metal surfaces? What factors control the structure and stability of water bilayers on metal surfaces?